(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

C20H27N5O — CID 95082401

IUPAC(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)n1
InChIInChI=1S/C20H27N5O/c1-15-10-11-21-20(23-15)25-12-4-5-17(14-25)19(26)22-13-16-6-8-18(9-7-16)24(2)3/h6-11,17H,4-5,12-14H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyDFXZKUQTURTCJR-QGZVFWFLSA-N
MW353.47 g/mol
LogP2.38
Rot. Bonds5

About (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95082401) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95082401
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)n1
InChIInChI=1S/C20H27N5O/c1-15-10-11-21-20(23-15)25-12-4-5-17(14-25)19(26)22-13-16-6-8-18(9-7-16)24(2)3/h6-11,17H,4-5,12-14H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyDFXZKUQTURTCJR-QGZVFWFLSA-N
XLogP2.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452707
1-(4-methylpyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 53102070
1-(4-methylpyrimidin-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 53102086
(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95056440
N-[(2-methylphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53035331
N-(furan-2-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223399
(3R)-N-(furan-2-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452670
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654569
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96558140
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53031034
(3R)-N-tert-butyl-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452556

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95082401) is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1ccnc(N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)n1.
What is the InChIKey of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is DFXZKUQTURTCJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-10-11-21-20(23-15)25-12-4-5-17(14-25)19(26)22-13-16-6-8-18(9-7-16)24(2)3/h6-11,17H,4-5,12-14H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95082401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).