N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

C26H35N5O4 — CID 11213818

IUPACN-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)CC(=O)NC2CCCC2)c1
InChIInChI=1S/C26H35N5O4/c1-16-22(34-3)12-19(13-23(16)35-4)26(33)29-14-18-10-9-17(25(27)28)11-21(18)31(2)15-24(32)30-20-7-5-6-8-20/h9-13,20H,5-8,14-15H2,1-4H3,(H3,27,28)(H,29,33)(H,30,32)
InChIKeyWVUWNKRGVQLUFX-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.72
Rot. Bonds10

About N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide

N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (PubChem CID 11213818) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
PubChem CID11213818
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC NameN-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)CC(=O)NC2CCCC2)c1
InChIInChI=1S/C26H35N5O4/c1-16-22(34-3)12-19(13-23(16)35-4)26(33)29-14-18-10-9-17(25(27)28)11-21(18)31(2)15-24(32)30-20-7-5-6-8-20/h9-13,20H,5-8,14-15H2,1-4H3,(H3,27,28)(H,29,33)(H,30,32)
InChIKeyWVUWNKRGVQLUFX-UHFFFAOYSA-N
XLogP2.72
TPSA129.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.72
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

[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
CID 69491610
N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11191396
N-[[2-[[2-amino-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-carbamimidoylphenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 69490364
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
N-[(4-carbamimidoyl-2-methoxyphenyl)methyl]-2-(cyclopropylamino)acetamide
CID 67676557
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
4-(cyclohexylsulfonylamino)-3-methoxybenzenecarboximidamide
CID 104850131
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-cyclopentylacetamide
CID 27098608
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
3-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052154
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide (CID 11213818) is N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c(N(C)CC(=O)NC2CCCC2)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
The InChIKey is WVUWNKRGVQLUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-16-22(34-3)12-19(13-23(16)35-4)26(33)29-14-18-10-9-17(25(27)28)11-21(18)31(2)15-24(32)30-20-7-5-6-8-20/h9-13,20H,5-8,14-15H2,1-4H3,(H3,27,28)(H,29,33)(H,30,32).
What are the key properties of N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide?
N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide has a molecular weight of 481.60 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide is sourced from PubChem (CID 11213818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).