2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide

C26H30N6O2 — CID 15521687

IUPAC2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H30N6O2/c1-32(2)22-14-8-19(9-15-22)17-29-25(33)23(16-18-6-4-3-5-7-18)31-26(34)30-21-12-10-20(11-13-21)24(27)28/h3-15,23H,16-17H2,1-2H3,(H3,27,28)(H,29,33)(H2,30,31,34)
InChIKeyZAYODXWDAFOKRU-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.09
Rot. Bonds9

About 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide

2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide (PubChem CID 15521687) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
PubChem CID15521687
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H30N6O2/c1-32(2)22-14-8-19(9-15-22)17-29-25(33)23(16-18-6-4-3-5-7-18)31-26(34)30-21-12-10-20(11-13-21)24(27)28/h3-15,23H,16-17H2,1-2H3,(H3,27,28)(H,29,33)(H2,30,31,34)
InChIKeyZAYODXWDAFOKRU-UHFFFAOYSA-N
XLogP3.09
TPSA123.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 22713567
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3352073
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 3976766
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
N-[1-(benzylamino)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
CID 60571690
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide (CID 15521687) is 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide is [H]/N=C(\N)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide?
The InChIKey is ZAYODXWDAFOKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-32(2)22-14-8-19(9-15-22)17-29-25(33)23(16-18-6-4-3-5-7-18)31-26(34)30-21-12-10-20(11-13-21)24(27)28/h3-15,23H,16-17H2,1-2H3,(H3,27,28)(H,29,33)(H2,30,31,34).
What are the key properties of 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide?
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide has a molecular weight of 458.57 g/mol, XLogP of 3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 15521687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).