N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide

C31H34N4O2 — CID 142132973

IUPACN-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@H](C)C2=c3ccccc3=CC(C)C2)cc1
InChIInChI=1S/C31H34N4O2/c1-20-18-24-10-6-7-11-26(24)28(19-20)21(2)34-30(36)27(17-12-22-8-4-3-5-9-22)31(37)35-25-15-13-23(14-16-25)29(32)33/h3-11,13-16,18,20-21,27H,12,17,19H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)/t20?,21-,27?/m1/s1
InChIKeyDZXKARPKHWDOAW-UYZKZEGUSA-N
MW494.64 g/mol
LogP3.33
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide

N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide (PubChem CID 142132973) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide
PubChem CID142132973
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@H](C)C2=c3ccccc3=CC(C)C2)cc1
InChIInChI=1S/C31H34N4O2/c1-20-18-24-10-6-7-11-26(24)28(19-20)21(2)34-30(36)27(17-12-22-8-4-3-5-9-22)31(37)35-25-15-13-23(14-16-25)29(32)33/h3-11,13-16,18,20-21,27H,12,17,19H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)/t20?,21-,27?/m1/s1
InChIKeyDZXKARPKHWDOAW-UYZKZEGUSA-N
XLogP3.33
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
CID 59110641
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
CID 59110646
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
CID 158158148
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
N-(4-carbamimidoylphenyl)-N'-(2,3-dihydro-1H-inden-2-yl)-2-phenylpropanediamide
CID 59110614
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanediamide
CID 59110644
4-(carbamoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 26013431
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide (CID 142132973) is N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@H](C)C2=c3ccccc3=CC(C)C2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide?
The InChIKey is DZXKARPKHWDOAW-UYZKZEGUSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-20-18-24-10-6-7-11-26(24)28(19-20)21(2)34-30(36)27(17-12-22-8-4-3-5-9-22)31(37)35-25-15-13-23(14-16-25)29(32)33/h3-11,13-16,18,20-21,27H,12,17,19H2,1-2H3,(H3,32,33)(H,34,36)(H,35,37)/t20?,21-,27?/m1/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide?
N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide has a molecular weight of 494.64 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(1R)-1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-2-(2-phenylethyl)propanediamide is sourced from PubChem (CID 142132973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).