2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

C24H27N3O4 — CID 67932000

IUPAC2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(N)=O)C(c2ccccc2OCc2ccccc2)C(C(=O)OCCN)=C(C)N1
InChIInChI=1S/C24H27N3O4/c1-15-20(23(26)28)22(21(16(2)27-15)24(29)30-13-12-25)18-10-6-7-11-19(18)31-14-17-8-4-3-5-9-17/h3-11,22,27H,12-14,25H2,1-2H3,(H2,26,28)
InChIKeyLLSWNDPZGAVHHS-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.49
Rot. Bonds8

About 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 67932000) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID67932000
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(N)=O)C(c2ccccc2OCc2ccccc2)C(C(=O)OCCN)=C(C)N1
InChIInChI=1S/C24H27N3O4/c1-15-20(23(26)28)22(21(16(2)27-15)24(29)30-13-12-25)18-10-6-7-11-19(18)31-14-17-8-4-3-5-9-17/h3-11,22,27H,12-14,25H2,1-2H3,(H2,26,28)
InChIKeyLLSWNDPZGAVHHS-UHFFFAOYSA-N
XLogP2.49
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
2-(1,3-dioxoisoindol-2-yl)ethyl 5-(ethylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834157
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652
2-phenoxyethyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122629
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150053756

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (CID 67932000) is 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(N)=O)C(c2ccccc2OCc2ccccc2)C(C(=O)OCCN)=C(C)N1.
What is the InChIKey of 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LLSWNDPZGAVHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15-20(23(26)28)22(21(16(2)27-15)24(29)30-13-12-25)18-10-6-7-11-19(18)31-14-17-8-4-3-5-9-17/h3-11,22,27H,12-14,25H2,1-2H3,(H2,26,28).
What are the key properties of 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67932000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).