N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide

C22H28ClN3O — CID 87720740

IUPACN-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(Cl)nc2)C(=O)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O/c1-22(2,3)18-7-9-19(10-8-18)26(15-16-6-11-20(23)25-13-16)21(27)17-5-4-12-24-14-17/h4-6,11-14,18-19H,7-10,15H2,1-3H3
InChIKeyMEJOPBSELLOMKC-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.38
Rot. Bonds4

About N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide

N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide (PubChem CID 87720740) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide
PubChem CID87720740
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC NameN-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(Cl)nc2)C(=O)c2cccnc2)CC1
InChIInChI=1S/C22H28ClN3O/c1-22(2,3)18-7-9-19(10-8-18)26(15-16-6-11-20(23)25-13-16)21(27)17-5-4-12-24-14-17/h4-6,11-14,18-19H,7-10,15H2,1-3H3
InChIKeyMEJOPBSELLOMKC-UHFFFAOYSA-N
XLogP5.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.38
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

N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]pyridine-3-carboxamide
CID 154454654
N-(pyridin-3-ylmethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24732544
N-cyclopentyl-N-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 69188742
N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]pyridine-3-carboxamide
CID 99795295
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-N-cyclopropylpropanamide
CID 77144541
N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 110753074
N-[(2-bromophenyl)methyl]-6-chloro-N-cyclopropylpyridine-3-carboxamide
CID 60738184
2-tert-butyl-N-cyclopropyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47076770
N-cyclopropyl-4-[3-(dimethylamino)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 119064910
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
CID 118003444
N-cyclopropyl-N-(pyridin-3-ylmethyl)-4-(trifluoromethylsulfonyl)benzamide
CID 37028672
N-cyclopentyl-N-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide
CID 26363492

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide (CID 87720740) is N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide is CC(C)(C)C1CCC(N(Cc2ccc(Cl)nc2)C(=O)c2cccnc2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide?
The InChIKey is MEJOPBSELLOMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-22(2,3)18-7-9-19(10-8-18)26(15-16-6-11-20(23)25-13-16)21(27)17-5-4-12-24-14-17/h4-6,11-14,18-19H,7-10,15H2,1-3H3.
What are the key properties of N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide?
N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide has a molecular weight of 385.94 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 87720740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).