N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

C28H33N5O4 — CID 69490364

IUPACN-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)C(C(N)=O)c2ccccc2C)c1
InChIInChI=1S/C28H33N5O4/c1-16-8-6-7-9-21(16)25(27(31)34)33(3)22-12-18(26(29)30)10-11-19(22)15-32-28(35)20-13-23(36-4)17(2)24(14-20)37-5/h6-14,25H,15H2,1-5H3,(H3,29,30)(H2,31,34)(H,32,35)
InChIKeyHXKLKFYIDKTLFE-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.20
Rot. Bonds10

About N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (PubChem CID 69490364) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
PubChem CID69490364
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC NameN-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)C(C(N)=O)c2ccccc2C)c1
InChIInChI=1S/C28H33N5O4/c1-16-8-6-7-9-21(16)25(27(31)34)33(3)22-12-18(26(29)30)10-11-19(22)15-32-28(35)20-13-23(36-4)17(2)24(14-20)37-5/h6-14,25H,15H2,1-5H3,(H3,29,30)(H2,31,34)(H,32,35)
InChIKeyHXKLKFYIDKTLFE-UHFFFAOYSA-N
XLogP3.20
TPSA143.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11213818
N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11191396
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
CID 69491610
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-[carbamimidoyl-(2-phenylacetyl)amino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11476699
4-[(2-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483505
3,5-dimethoxy-4-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762358
3,5-dimethoxy-4-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 39761297
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[[2-(ethoxymethyl)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 37399073

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The IUPAC name of N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (CID 69490364) is N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.
What is the SMILES notation for N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The canonical SMILES for N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)C(C(N)=O)c2ccccc2C)c1.
What is the InChIKey of N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The InChIKey is HXKLKFYIDKTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-16-8-6-7-9-21(16)25(27(31)34)33(3)22-12-18(26(29)30)10-11-19(22)15-32-28(35)20-13-23(36-4)17(2)24(14-20)37-5/h6-14,25H,15H2,1-5H3,(H3,29,30)(H2,31,34)(H,32,35).
What are the key properties of N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide has a molecular weight of 503.60 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is sourced from PubChem (CID 69490364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).