(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride

C36H35ClN4O3 — CID 70280303

IUPAC(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H34N4O3.ClH/c37-35(38)29-16-18-31(19-17-29)40-34(36(41)39-23-26-10-4-1-5-11-26)30-20-32(42-24-27-12-6-2-7-13-27)22-33(21-30)43-25-28-14-8-3-9-15-28;/h1-22,34,40H,23-25H2,(H3,37,38)(H,39,41);1H/t34-;/m0./s1
InChIKeyABGIVAPJUVEHCM-GXUZKUJRSA-N
MW607.15 g/mol
LogP7.02
Rot. Bonds13

About (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride

(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride (PubChem CID 70280303) has the molecular formula C36H35ClN4O3 and a molecular weight of 607.15 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
PubChem CID70280303
Molecular FormulaC36H35ClN4O3
Molecular Weight607.15 g/mol
Exact Mass606.24
IUPAC Name(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H34N4O3.ClH/c37-35(38)29-16-18-31(19-17-29)40-34(36(41)39-23-26-10-4-1-5-11-26)30-20-32(42-24-27-12-6-2-7-13-27)22-33(21-30)43-25-28-14-8-3-9-15-28;/h1-22,34,40H,23-25H2,(H3,37,38)(H,39,41);1H/t34-;/m0./s1
InChIKeyABGIVAPJUVEHCM-GXUZKUJRSA-N
XLogP7.02
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 57.02
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;hydrochloride
CID 23283307
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
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-(3,5-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;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride?
The IUPAC name of (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride (CID 70280303) is (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride.
What is the SMILES notation for (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride?
The canonical SMILES for (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride?
The InChIKey is ABGIVAPJUVEHCM-GXUZKUJRSA-N. The full InChI is InChI=1S/C36H34N4O3.ClH/c37-35(38)29-16-18-31(19-17-29)40-34(36(41)39-23-26-10-4-1-5-11-26)30-20-32(42-24-27-12-6-2-7-13-27)22-33(21-30)43-25-28-14-8-3-9-15-28;/h1-22,34,40H,23-25H2,(H3,37,38)(H,39,41);1H/t34-;/m0./s1.
What are the key properties of (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride?
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride has a molecular weight of 607.15 g/mol, XLogP of 7.02, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride is sourced from PubChem (CID 70280303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).