N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide

C33H30ClN3O — CID 42699128

IUPACN-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide
SMILESO=C(c1ccc2ccccc2c1)N(Cc1cc2ccccc2nc1Cl)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H30ClN3O/c34-32-29(21-27-12-6-7-13-31(27)35-32)23-37(33(38)28-15-14-25-10-4-5-11-26(25)20-28)30-16-18-36(19-17-30)22-24-8-2-1-3-9-24/h1-15,20-21,30H,16-19,22-23H2
InChIKeyFMCICWAOXRHEND-UHFFFAOYSA-N
MW520.08 g/mol
LogP7.35
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide

N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide (PubChem CID 42699128) has the molecular formula C33H30ClN3O and a molecular weight of 520.08 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide
PubChem CID42699128
Molecular FormulaC33H30ClN3O
Molecular Weight520.08 g/mol
Exact Mass519.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide
SMILESO=C(c1ccc2ccccc2c1)N(Cc1cc2ccccc2nc1Cl)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H30ClN3O/c34-32-29(21-27-12-6-7-13-31(27)35-32)23-37(33(38)28-15-14-25-10-4-5-11-26(25)20-28)30-16-18-36(19-17-30)22-24-8-2-1-3-9-24/h1-15,20-21,30H,16-19,22-23H2
InChIKeyFMCICWAOXRHEND-UHFFFAOYSA-N
XLogP7.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2-chloroquinolin-3-yl)methyl]-N-cyclohexylbenzamide
CID 42706466
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140011
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
N-(1-benzylpiperidin-4-yl)-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 42696491
2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
2-chloro-3-[(4-propylpiperidin-1-yl)methyl]quinoline
CID 63479216
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-phenylmethanone
CID 19771944
3-benzyl-2-chloroquinoline
CID 14001237
[1-[(2-chloroquinolin-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62062000

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide (CID 42699128) is N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide is O=C(c1ccc2ccccc2c1)N(Cc1cc2ccccc2nc1Cl)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide?
The InChIKey is FMCICWAOXRHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O/c34-32-29(21-27-12-6-7-13-31(27)35-32)23-37(33(38)28-15-14-25-10-4-5-11-26(25)20-28)30-16-18-36(19-17-30)22-24-8-2-1-3-9-24/h1-15,20-21,30H,16-19,22-23H2.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide has a molecular weight of 520.08 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[(2-chloroquinolin-3-yl)methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 42699128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).