2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide

C38H37N5O5 — CID 142634628

IUPAC2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide
SMILESCOc1cc(C(C(N)=O)N(Cc2ccccc2)c2ccc(/C(N)=N/O)cc2)c(NC(=O)Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H37N5O5/c1-47-33-22-31(32(41-35(44)21-26-11-5-2-6-12-26)23-34(33)48-25-28-15-9-4-10-16-28)36(38(40)45)43(24-27-13-7-3-8-14-27)30-19-17-29(18-20-30)37(39)42-46/h2-20,22-23,36,46H,21,24-25H2,1H3,(H2,39,42)(H2,40,45)(H,41,44)
InChIKeyLTDCTVHPLXIANQ-UHFFFAOYSA-N
MW643.74 g/mol
LogP5.78
Rot. Bonds14

About 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide

2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide (PubChem CID 142634628) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide
PubChem CID142634628
Molecular FormulaC38H37N5O5
Molecular Weight643.74 g/mol
Exact Mass643.28
IUPAC Name2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide
SMILESCOc1cc(C(C(N)=O)N(Cc2ccccc2)c2ccc(/C(N)=N/O)cc2)c(NC(=O)Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H37N5O5/c1-47-33-22-31(32(41-35(44)21-26-11-5-2-6-12-26)23-34(33)48-25-28-15-9-4-10-16-28)36(38(40)45)43(24-27-13-7-3-8-14-27)30-19-17-29(18-20-30)37(39)42-46/h2-20,22-23,36,46H,21,24-25H2,1H3,(H2,39,42)(H2,40,45)(H,41,44)
InChIKeyLTDCTVHPLXIANQ-UHFFFAOYSA-N
XLogP5.78
TPSA152.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
CID 15461951
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
N-[2,5-dimethoxy-4-[(2-phenylacetyl)amino]phenyl]-3-methylbutanamide
CID 1428034
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
2,5-dimethoxy-4-[(2-phenylacetyl)amino]benzenediazonium chloride
CID 163846426
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride
CID 142634632
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 54457858
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methoxyacetamide
CID 104849887
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415

Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide?
The IUPAC name of 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide (CID 142634628) is 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide.
What is the SMILES notation for 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide?
The canonical SMILES for 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide is COc1cc(C(C(N)=O)N(Cc2ccccc2)c2ccc(/C(N)=N/O)cc2)c(NC(=O)Cc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide?
The InChIKey is LTDCTVHPLXIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5/c1-47-33-22-31(32(41-35(44)21-26-11-5-2-6-12-26)23-34(33)48-25-28-15-9-4-10-16-28)36(38(40)45)43(24-27-13-7-3-8-14-27)30-19-17-29(18-20-30)37(39)42-46/h2-20,22-23,36,46H,21,24-25H2,1H3,(H2,39,42)(H2,40,45)(H,41,44).
What are the key properties of 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide?
2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide has a molecular weight of 643.74 g/mol, XLogP of 5.78, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetamide is sourced from PubChem (CID 142634628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).