4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide

C47H61N9O5 — CID 144503328

IUPAC4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide
SMILESCc1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(CC(NC(=O)CCCc4ccccc4)C(=O)NCC=O)cc3)CC2)cc1.[H]/N=C(\N)c1ccc(CNC)cc1
InChIInChI=1S/C38H48N6O5.C9H13N3/c1-29-10-14-32(15-11-29)40-36(47)18-21-43-23-25-44(26-24-43)22-19-37(48)41-33-16-12-31(13-17-33)28-34(38(49)39-20-27-45)42-35(46)9-5-8-30-6-3-2-4-7-30;1-12-6-7-2-4-8(5-3-7)9(10)11/h2-4,6-7,10-17,27,34H,5,8-9,18-26,28H2,1H3,(H,39,49)(H,40,47)(H,41,48)(H,42,46);2-5,12H,6H2,1H3,(H3,10,11)
InChIKeyZEBBTYCPXOMGSL-UHFFFAOYSA-N
MW832.06 g/mol
LogP4.03
Rot. Bonds21

About 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide

4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide (PubChem CID 144503328) has the molecular formula C47H61N9O5 and a molecular weight of 832.06 g/mol. Its IUPAC name is 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide
PubChem CID144503328
Molecular FormulaC47H61N9O5
Molecular Weight832.06 g/mol
Exact Mass831.48
IUPAC Name4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide
SMILESCc1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(CC(NC(=O)CCCc4ccccc4)C(=O)NCC=O)cc3)CC2)cc1.[H]/N=C(\N)c1ccc(CNC)cc1
InChIInChI=1S/C38H48N6O5.C9H13N3/c1-29-10-14-32(15-11-29)40-36(47)18-21-43-23-25-44(26-24-43)22-19-37(48)41-33-16-12-31(13-17-33)28-34(38(49)39-20-27-45)42-35(46)9-5-8-30-6-3-2-4-7-30;1-12-6-7-2-4-8(5-3-7)9(10)11/h2-4,6-7,10-17,27,34H,5,8-9,18-26,28H2,1H3,(H,39,49)(H,40,47)(H,41,48)(H,42,46);2-5,12H,6H2,1H3,(H3,10,11)
InChIKeyZEBBTYCPXOMGSL-UHFFFAOYSA-N
XLogP4.03
TPSA201.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide with MolForge

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Related Compounds

(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
5-(4-methylphenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)pentanamide
CID 60611406
N-[4-(methylaminomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 106910048
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
formic acid;(2S)-2-[3-(4-methylpiperazin-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 154906123
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide?
The IUPAC name of 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide (CID 144503328) is 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide is Cc1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(CC(NC(=O)CCCc4ccccc4)C(=O)NCC=O)cc3)CC2)cc1.[H]/N=C(\N)c1ccc(CNC)cc1.
What is the InChIKey of 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide?
The InChIKey is ZEBBTYCPXOMGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O5.C9H13N3/c1-29-10-14-32(15-11-29)40-36(47)18-21-43-23-25-44(26-24-43)22-19-37(48)41-33-16-12-31(13-17-33)28-34(38(49)39-20-27-45)42-35(46)9-5-8-30-6-3-2-4-7-30;1-12-6-7-2-4-8(5-3-7)9(10)11/h2-4,6-7,10-17,27,34H,5,8-9,18-26,28H2,1H3,(H,39,49)(H,40,47)(H,41,48)(H,42,46);2-5,12H,6H2,1H3,(H3,10,11).
What are the key properties of 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide?
4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide has a molecular weight of 832.06 g/mol, XLogP of 4.03, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)benzenecarboximidamide;N-[3-[4-[3-[4-[3-(4-methylanilino)-3-oxopropyl]piperazin-1-yl]propanoylamino]phenyl]-1-oxo-1-(2-oxoethylamino)propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 144503328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).