N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide

C30H37N5O3 — CID 42867505

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(CCN(C)C)Cc2ccccc2)c(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C30H37N5O3/c1-23-12-13-28(30(36)34(19-18-32(2)3)22-24-8-5-4-6-9-24)29(31-23)26-14-16-33(17-15-26)21-25-10-7-11-27(20-25)35(37)38/h4-13,20,26H,14-19,21-22H2,1-3H3
InChIKeyMBVSDDKGJWKQLD-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.88
Rot. Bonds10

About N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide

N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 42867505) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID42867505
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(CCN(C)C)Cc2ccccc2)c(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C30H37N5O3/c1-23-12-13-28(30(36)34(19-18-32(2)3)22-24-8-5-4-6-9-24)29(31-23)26-14-16-33(17-15-26)21-25-10-7-11-27(20-25)35(37)38/h4-13,20,26H,14-19,21-22H2,1-3H3
InChIKeyMBVSDDKGJWKQLD-UHFFFAOYSA-N
XLogP4.88
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-6-methylpyridine-3-carboxamide
CID 46068380
N,N,6-trimethyl-2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 42867509
N-benzyl-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide
CID 42852094
6-methyl-N-(2-methylpropyl)-2-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 46044811
N-benzyl-2-[1-(3-fluorobenzoyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide
CID 42852096
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 42853358
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3861406
2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 46069186
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048214

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 42867505) is N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)N(CCN(C)C)Cc2ccccc2)c(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is MBVSDDKGJWKQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-23-12-13-28(30(36)34(19-18-32(2)3)22-24-8-5-4-6-9-24)29(31-23)26-14-16-33(17-15-26)21-25-10-7-11-27(20-25)35(37)38/h4-13,20,26H,14-19,21-22H2,1-3H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-6-methyl-2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 42867505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).