N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide

C39H39N7O4 — CID 67572316

IUPACN-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide
SMILES[H]/N=C(\N)N(c1ccc(OC)cc1)c1cccc(C(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N(C)c2ccc(CNC(N)=O)cc2)c1
InChIInChI=1S/C39H39N7O4/c1-45(30-18-16-26(17-19-30)25-43-39(42)49)37(48)35(44-36(47)34(27-10-5-3-6-11-27)28-12-7-4-8-13-28)29-14-9-15-32(24-29)46(38(40)41)31-20-22-33(50-2)23-21-31/h3-24,34-35H,25H2,1-2H3,(H3,40,41)(H,44,47)(H3,42,43,49)
InChIKeyMKIXXEVKBAHCPZ-UHFFFAOYSA-N
MW669.79 g/mol
LogP5.55
Rot. Bonds12

About N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide

N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide (PubChem CID 67572316) has the molecular formula C39H39N7O4 and a molecular weight of 669.79 g/mol. Its IUPAC name is N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide
PubChem CID67572316
Molecular FormulaC39H39N7O4
Molecular Weight669.79 g/mol
Exact Mass669.31
IUPAC NameN-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide
SMILES[H]/N=C(\N)N(c1ccc(OC)cc1)c1cccc(C(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N(C)c2ccc(CNC(N)=O)cc2)c1
InChIInChI=1S/C39H39N7O4/c1-45(30-18-16-26(17-19-30)25-43-39(42)49)37(48)35(44-36(47)34(27-10-5-3-6-11-27)28-12-7-4-8-13-28)29-14-9-15-32(24-29)46(38(40)41)31-20-22-33(50-2)23-21-31/h3-24,34-35H,25H2,1-2H3,(H3,40,41)(H,44,47)(H3,42,43,49)
InChIKeyMKIXXEVKBAHCPZ-UHFFFAOYSA-N
XLogP5.55
TPSA166.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 55.55
H-Bond Donors ≤ 55
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-[(1R)-2-[benzyl(methyl)amino]-1-[3-[carbamimidoyl(methyl)amino]phenyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 67571562
1,1-bis(4-methoxyphenyl)guanidine
CID 19761906
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
N-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]-2-[2-[[(1S)-2-(4-methoxy-N-methylanilino)-2-oxo-1-phenylethyl]carbamoyl]phenyl]benzamide
CID 134344803
N-benzyl-2-[(4-methoxyphenyl)methylamino]-2-phenylacetamide
CID 68961679
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
2-cyano-N-(4-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 62879005
N'-benzhydryl-N-[(4-methoxyphenyl)methyl]oxamide
CID 44902136
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
(2R)-2-[(4-methoxyphenyl)methylamino]-2-phenyl-N-propan-2-ylacetamide
CID 94640724
N-[(4-methoxyphenyl)methyl]-2-phenoxy-2-phenylacetamide
CID 46484867
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide?
The IUPAC name of N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide (CID 67572316) is N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide is [H]/N=C(\N)N(c1ccc(OC)cc1)c1cccc(C(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N(C)c2ccc(CNC(N)=O)cc2)c1.
What is the InChIKey of N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide?
The InChIKey is MKIXXEVKBAHCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O4/c1-45(30-18-16-26(17-19-30)25-43-39(42)49)37(48)35(44-36(47)34(27-10-5-3-6-11-27)28-12-7-4-8-13-28)29-14-9-15-32(24-29)46(38(40)41)31-20-22-33(50-2)23-21-31/h3-24,34-35H,25H2,1-2H3,(H3,40,41)(H,44,47)(H3,42,43,49).
What are the key properties of N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide?
N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide has a molecular weight of 669.79 g/mol, XLogP of 5.55, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(N-carbamimidoyl-4-methoxyanilino)phenyl]-2-[4-[(carbamoylamino)methyl]-N-methylanilino]-2-oxoethyl]-2,2-diphenylacetamide is sourced from PubChem (CID 67572316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).