N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride

C30H31ClN4O3 — CID 23283307

IUPACN-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C30H30N4O3.ClH/c1-36-26-16-24(17-27(18-26)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-14-12-23(13-15-25)29(31)32;/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35);1H
InChIKeySGIHMQYHRJFRTC-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.45
Rot. Bonds11

About N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride

N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride (PubChem CID 23283307) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
PubChem CID23283307
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C30H30N4O3.ClH/c1-36-26-16-24(17-27(18-26)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-14-12-23(13-15-25)29(31)32;/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35);1H
InChIKeySGIHMQYHRJFRTC-UHFFFAOYSA-N
XLogP5.45
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.45
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

N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
CID 70282332
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride?
The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride (CID 23283307) is N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride?
The InChIKey is SGIHMQYHRJFRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.ClH/c1-36-26-16-24(17-27(18-26)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-14-12-23(13-15-25)29(31)32;/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35);1H.
What are the key properties of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride?
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride has a molecular weight of 531.06 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 23283307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).