(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

C21H29N5O — CID 125440257

IUPAC(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
SMILESCCN(CCNC(=O)N1CCC[C@H](c2ccncn2)C1)c1cccc(C)c1
InChIInChI=1S/C21H29N5O/c1-3-25(19-8-4-6-17(2)14-19)13-11-23-21(27)26-12-5-7-18(15-26)20-9-10-22-16-24-20/h4,6,8-10,14,16,18H,3,5,7,11-13,15H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyIHJDUUZHIGAKEK-SFHVURJKSA-N
MW367.50 g/mol
LogP3.20
Rot. Bonds6

About (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide (PubChem CID 125440257) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
PubChem CID125440257
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
SMILESCCN(CCNC(=O)N1CCC[C@H](c2ccncn2)C1)c1cccc(C)c1
InChIInChI=1S/C21H29N5O/c1-3-25(19-8-4-6-17(2)14-19)13-11-23-21(27)26-12-5-7-18(15-26)20-9-10-22-16-24-20/h4,6,8-10,14,16,18H,3,5,7,11-13,15H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyIHJDUUZHIGAKEK-SFHVURJKSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[4-(azepan-1-yl)butyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126437475
(3R)-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126445256
N-[2-(N-ethyl-3-methylanilino)ethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 55739345
(3S)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126450449
(3S)-N-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125168484
1-tert-butyl-3-cyclopropyl-N-[2-(N-ethyl-3-methylanilino)ethyl]pyrazole-5-carboxamide
CID 47039077
(3S)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 126440384
N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743361
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
(3S)-N-(4-fluorophenyl)-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125157690
2-[cyclopropyl(ethyl)amino]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 112826130
N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111330678

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide (CID 125440257) is (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide is CCN(CCNC(=O)N1CCC[C@H](c2ccncn2)C1)c1cccc(C)c1.
What is the InChIKey of (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
The InChIKey is IHJDUUZHIGAKEK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-25(19-8-4-6-17(2)14-19)13-11-23-21(27)26-12-5-7-18(15-26)20-9-10-22-16-24-20/h4,6,8-10,14,16,18H,3,5,7,11-13,15H2,1-2H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide?
(3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 125440257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).