[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium

C27H38N5O4+ — CID 69491610

IUPAC[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c([N+](C)(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H37N5O4/c1-17-23(35-4)14-20(15-24(17)36-5)26(33)30-16-19-12-11-18(25(28)29)13-22(19)32(2,3)27(34)31-21-9-7-6-8-10-21/h11-15,21H,6-10,16H2,1-5H3,(H4-,28,29,30,31,33,34)/p+1
InChIKeyGNEKDAXLKDWCMB-UHFFFAOYSA-O
MW496.63 g/mol
LogP3.84
Rot. Bonds8

About [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium

[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium (PubChem CID 69491610) has the molecular formula C27H38N5O4+ and a molecular weight of 496.63 g/mol. Its IUPAC name is [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium.

Molecular Properties

Compound Name[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
PubChem CID69491610
Molecular FormulaC27H38N5O4+
Molecular Weight496.63 g/mol
Exact Mass496.29
IUPAC Name[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c([N+](C)(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H37N5O4/c1-17-23(35-4)14-20(15-24(17)36-5)26(33)30-16-19-12-11-18(25(28)29)13-22(19)32(2,3)27(34)31-21-9-7-6-8-10-21/h11-15,21H,6-10,16H2,1-5H3,(H4-,28,29,30,31,33,34)/p+1
InChIKeyGNEKDAXLKDWCMB-UHFFFAOYSA-O
XLogP3.84
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.84
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'}, {'alert_name': 'quaternary_nitrogen_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-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
N-[(4-carbamimidoyl-2-methoxyphenyl)methyl]-2-(cyclopropylamino)acetamide
CID 67676557
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-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11191396
3-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052154
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
4-(cyclohexylsulfonylamino)-3-methoxybenzenecarboximidamide
CID 104850131
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-cyclohexyl-2-(2-methoxy-5-methylphenyl)acetamide
CID 18108630

Frequently Asked Questions

What is the IUPAC name of [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium?
The IUPAC name of [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium (CID 69491610) is [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium.
What is the SMILES notation for [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium?
The canonical SMILES for [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)c([N+](C)(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium?
The InChIKey is GNEKDAXLKDWCMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H37N5O4/c1-17-23(35-4)14-20(15-24(17)36-5)26(33)30-16-19-12-11-18(25(28)29)13-22(19)32(2,3)27(34)31-21-9-7-6-8-10-21/h11-15,21H,6-10,16H2,1-5H3,(H4-,28,29,30,31,33,34)/p+1.
What are the key properties of [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium?
[5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium has a molecular weight of 496.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamimidoyl-2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenyl]-(cyclohexylcarbamoyl)-dimethylazanium is sourced from PubChem (CID 69491610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).