N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine

C29H35ClN4 — CID 142847695

IUPACN-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine
SMILESC=C(CCc1ncc(-c2ccc(C)cc2)cn1)NCC1CCCN(Cc2cccc(Cl)c2C)C1
InChIInChI=1S/C29H35ClN4/c1-21-9-12-25(13-10-21)27-17-32-29(33-18-27)14-11-22(2)31-16-24-6-5-15-34(19-24)20-26-7-4-8-28(30)23(26)3/h4,7-10,12-13,17-18,24,31H,2,5-6,11,14-16,19-20H2,1,3H3
InChIKeyQJMLMGKPLQXGHA-UHFFFAOYSA-N
MW475.08 g/mol
LogP6.36
Rot. Bonds9

About N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine

N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine (PubChem CID 142847695) has the molecular formula C29H35ClN4 and a molecular weight of 475.08 g/mol. Its IUPAC name is N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine
PubChem CID142847695
Molecular FormulaC29H35ClN4
Molecular Weight475.08 g/mol
Exact Mass474.26
IUPAC NameN-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine
SMILESC=C(CCc1ncc(-c2ccc(C)cc2)cn1)NCC1CCCN(Cc2cccc(Cl)c2C)C1
InChIInChI=1S/C29H35ClN4/c1-21-9-12-25(13-10-21)27-17-32-29(33-18-27)14-11-22(2)31-16-24-6-5-15-34(19-24)20-26-7-4-8-28(30)23(26)3/h4,7-10,12-13,17-18,24,31H,2,5-6,11,14-16,19-20H2,1,3H3
InChIKeyQJMLMGKPLQXGHA-UHFFFAOYSA-N
XLogP6.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.08
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
CID 142847667
N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine
CID 142811373
(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
CID 93478443
2-[1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]ethanol
CID 113346057
N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 106864159
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
CID 97285714
N-[[1-[(2-methylphenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793885
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
N-[[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592900
N-[[(3S)-1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 97237498
4-phenyl-N-[[(3R)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 97282396
4-phenyl-N-[[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine?
The IUPAC name of N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine (CID 142847695) is N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine.
What is the SMILES notation for N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine?
The canonical SMILES for N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine is C=C(CCc1ncc(-c2ccc(C)cc2)cn1)NCC1CCCN(Cc2cccc(Cl)c2C)C1.
What is the InChIKey of N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine?
The InChIKey is QJMLMGKPLQXGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4/c1-21-9-12-25(13-10-21)27-17-32-29(33-18-27)14-11-22(2)31-16-24-6-5-15-34(19-24)20-26-7-4-8-28(30)23(26)3/h4,7-10,12-13,17-18,24,31H,2,5-6,11,14-16,19-20H2,1,3H3.
What are the key properties of N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine?
N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine has a molecular weight of 475.08 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine is sourced from PubChem (CID 142847695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).