(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride

C30H31ClN4O3 — CID 70003228

IUPAC(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H30N4O3.ClH/c1-36-25-18-15-23(19-26(25)37-2)28(33-24-16-13-22(14-17-24)29(31)32)30(35)34-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-19,27-28,33H,1-2H3,(H3,31,32)(H,34,35);1H/t28-;/m1./s1
InChIKeyWABYICYYGMKVEN-LNLSOMNWSA-N
MW531.06 g/mol
LogP5.47
Rot. Bonds10

About (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride

(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride (PubChem CID 70003228) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
PubChem CID70003228
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC Name(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H30N4O3.ClH/c1-36-25-18-15-23(19-26(25)37-2)28(33-24-16-13-22(14-17-24)29(31)32)30(35)34-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-19,27-28,33H,1-2H3,(H3,31,32)(H,34,35);1H/t28-;/m1./s1
InChIKeyWABYICYYGMKVEN-LNLSOMNWSA-N
XLogP5.47
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
2-[4-(4-acetyloxycarbonylphenoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 87905130
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
CID 70282332
(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 70003659
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride?
The IUPAC name of (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride (CID 70003228) is (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride?
The InChIKey is WABYICYYGMKVEN-LNLSOMNWSA-N. The full InChI is InChI=1S/C30H30N4O3.ClH/c1-36-25-18-15-23(19-26(25)37-2)28(33-24-16-13-22(14-17-24)29(31)32)30(35)34-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-19,27-28,33H,1-2H3,(H3,31,32)(H,34,35);1H/t28-;/m1./s1.
What are the key properties of (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride?
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride has a molecular weight of 531.06 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70003228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).