N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

C21H35N5O — CID 53102221

IUPACN-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCCC(C)N3CCCCCC3)CC2)n1
InChIInChI=1S/C21H35N5O/c1-17-7-11-23-21(24-17)26-15-9-19(10-16-26)20(27)22-12-8-18(2)25-13-5-3-4-6-14-25/h7,11,18-19H,3-6,8-10,12-16H2,1-2H3,(H,22,27)
InChIKeyKHHGERLZECWYHN-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.77
Rot. Bonds6

About N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 53102221) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID53102221
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC NameN-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCCC(C)N3CCCCCC3)CC2)n1
InChIInChI=1S/C21H35N5O/c1-17-7-11-23-21(24-17)26-15-9-19(10-16-26)20(27)22-12-8-18(2)25-13-5-3-4-6-14-25/h7,11,18-19H,3-6,8-10,12-16H2,1-2H3,(H,22,27)
InChIKeyKHHGERLZECWYHN-UHFFFAOYSA-N
XLogP2.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methylphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53102218
(3R)-N-(2-methoxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553576
N-(2-methoxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873787
(3S)-N-(2-methoxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553575
1-(4-methylpyrimidin-2-yl)-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 95082439
1-(4-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3590836
(6R)-2-(4-methylpiperidin-1-yl)-N-[(3S)-3-pyrrolidin-1-ylbutyl]-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95112085
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654569
ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017
N-[[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]methyl]propan-2-amine
CID 55152111
1-(4-methoxypyrimidin-2-yl)-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120830016

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (CID 53102221) is N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is Cc1ccnc(N2CCC(C(=O)NCCC(C)N3CCCCCC3)CC2)n1.
What is the InChIKey of N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is KHHGERLZECWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-17-7-11-23-21(24-17)26-15-9-19(10-16-26)20(27)22-12-8-18(2)25-13-5-3-4-6-14-25/h7,11,18-19H,3-6,8-10,12-16H2,1-2H3,(H,22,27).
What are the key properties of N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 373.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)butyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53102221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).