methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate

C28H35N3O4 — CID 13242156

IUPACmethyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCCCNC(=O)NC1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H35N3O4/c1-6-7-16-29-28(33)31-26-20(4)30-19(3)24(27(32)34-5)25(26)22-10-8-9-11-23(22)35-17-21-14-12-18(2)13-15-21/h8-15,25,30H,6-7,16-17H2,1-5H3,(H2,29,31,33)
InChIKeySESKPBGGNDWLJN-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.04
Rot. Bonds9

About methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate

methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 13242156) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID13242156
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namemethyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCCCNC(=O)NC1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H35N3O4/c1-6-7-16-29-28(33)31-26-20(4)30-19(3)24(27(32)34-5)25(26)22-10-8-9-11-23(22)35-17-21-14-12-18(2)13-15-21/h8-15,25,30H,6-7,16-17H2,1-5H3,(H2,29,31,33)
InChIKeySESKPBGGNDWLJN-UHFFFAOYSA-N
XLogP5.04
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid
CID 13242167
4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 13242161
2-(1,3-dioxoisoindol-2-yl)ethyl 5-(ethylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834157
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
(4-methylphenyl)methyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854982
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
ethyl 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3143461
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
methyl 2,6-dimethyl-4-[2-[(3-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
CID 13242150

Frequently Asked Questions

What is the IUPAC name of methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate (CID 13242156) is methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate is CCCCNC(=O)NC1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1ccc(C)cc1.
What is the InChIKey of methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SESKPBGGNDWLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-7-16-29-28(33)31-26-20(4)30-19(3)24(27(32)34-5)25(26)22-10-8-9-11-23(22)35-17-21-14-12-18(2)13-15-21/h8-15,25,30H,6-7,16-17H2,1-5H3,(H2,29,31,33).
What are the key properties of methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate?
methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylcarbamoylamino)-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13242156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).