N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide

C25H27N3O2 — CID 97072122

IUPACN-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
SMILESCc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc(NC3CC3)nc2)c1
InChIInChI=1S/C25H27N3O2/c1-18-6-5-9-20(14-18)23(29)17-28(16-19-7-3-2-4-8-19)25(30)21-10-13-24(26-15-21)27-22-11-12-22/h2-10,13-15,22-23,29H,11-12,16-17H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyXMVMUKKNVYJMIH-HSZRJFAPSA-N
MW401.51 g/mol
LogP4.34
Rot. Bonds8

About N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide

N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 97072122) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
PubChem CID97072122
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
SMILESCc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc(NC3CC3)nc2)c1
InChIInChI=1S/C25H27N3O2/c1-18-6-5-9-20(14-18)23(29)17-28(16-19-7-3-2-4-8-19)25(30)21-10-13-24(26-15-21)27-22-11-12-22/h2-10,13-15,22-23,29H,11-12,16-17H2,1H3,(H,26,27)/t23-/m1/s1
InChIKeyXMVMUKKNVYJMIH-HSZRJFAPSA-N
XLogP4.34
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 166198785
N-benzyl-N-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 120705127
N-benzyl-3-(furan-2-yl)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]propanamide
CID 97072110
2-(cyclopropylamino)-1-(3-methylphenyl)ethanol
CID 62774704
(4-benzhydrylpiperazin-1-yl)-[6-(cyclopropylamino)-3-pyridinyl]methanone
CID 60582399
6-(cyclopropylamino)-N,N-bis(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 60563556
N-benzyl-2-(cyclohexylamino)-N-ethylpyrimidine-5-carboxamide
CID 109250486
N-benzyl-N-[2-(4-ethylphenyl)-2-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 154862845
N-benzyl-3-chloro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)benzamide
CID 166230597
(S)-[6-(cyclopropylamino)-3-pyridinyl]-phenylmethanol
CID 124503031
N-[6-(cyclopropylamino)-3-pyridinyl]-3-methylbenzamide
CID 115268637
N,N-dimethyl-6-[(4-propan-2-ylcycloheptyl)amino]pyridine-3-carboxamide
CID 133479815

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide (CID 97072122) is N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide is Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc(NC3CC3)nc2)c1.
What is the InChIKey of N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is XMVMUKKNVYJMIH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18-6-5-9-20(14-18)23(29)17-28(16-19-7-3-2-4-8-19)25(30)21-10-13-24(26-15-21)27-22-11-12-22/h2-10,13-15,22-23,29H,11-12,16-17H2,1H3,(H,26,27)/t23-/m1/s1.
What are the key properties of N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide?
N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(cyclopropylamino)-N-[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 97072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).