ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride

C27H40Cl2N4O3 — CID 69445542

IUPACethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CCN(C(=O)Nc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)CC1.Cl.Cl
InChIInChI=1S/C27H38N4O3.2ClH/c1-6-34-26(32)21-11-13-31(14-12-21)27(33)30-25-19(5)29-23(15-17(2)3)22(16-28)24(25)20-9-7-18(4)8-10-20;;/h7-10,17,21H,6,11-16,28H2,1-5H3,(H,30,33);2*1H
InChIKeyROXHAUYFBGAZQH-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.67
Rot. Bonds7

About ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride

ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride (PubChem CID 69445542) has the molecular formula C27H40Cl2N4O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride
PubChem CID69445542
Molecular FormulaC27H40Cl2N4O3
Molecular Weight539.55 g/mol
Exact Mass538.25
IUPAC Nameethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride
SMILESCCOC(=O)C1CCN(C(=O)Nc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)CC1.Cl.Cl
InChIInChI=1S/C27H38N4O3.2ClH/c1-6-34-26(32)21-11-13-31(14-12-21)27(33)30-25-19(5)29-23(15-17(2)3)22(16-28)24(25)20-9-7-18(4)8-10-20;;/h7-10,17,21H,6,11-16,28H2,1-5H3,(H,30,33);2*1H
InChIKeyROXHAUYFBGAZQH-UHFFFAOYSA-N
XLogP5.67
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride with MolForge

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Related Compounds

N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride
CID 174497947
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-2,5-dimethylfuran-3-carboxamide
CID 69444483
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
CID 142756043
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
ethyl 1-[(3-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108895693
5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 87622620
ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8785410
ethyl 1-[(3-acetamidophenyl)carbamoyl]piperidine-4-carboxylate
CID 108884066

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride?
The IUPAC name of ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride (CID 69445542) is ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride is CCOC(=O)C1CCN(C(=O)Nc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)CC1.Cl.Cl.
What is the InChIKey of ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride?
The InChIKey is ROXHAUYFBGAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3.2ClH/c1-6-34-26(32)21-11-13-31(14-12-21)27(33)30-25-19(5)29-23(15-17(2)3)22(16-28)24(25)20-9-7-18(4)8-10-20;;/h7-10,17,21H,6,11-16,28H2,1-5H3,(H,30,33);2*1H.
What are the key properties of ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride?
ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride has a molecular weight of 539.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 69445542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).