N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide

C21H25N3O4 — CID 27106961

IUPACN-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O4/c1-28-20-8-7-19(24(26)27)13-18(20)15-23-11-9-17(10-12-23)21(25)22-14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,22,25)
InChIKeySNEWBTGLRYYFQX-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.13
Rot. Bonds7

About N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide

N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 27106961) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
PubChem CID27106961
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O4/c1-28-20-8-7-19(24(26)27)13-18(20)15-23-11-9-17(10-12-23)21(25)22-14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,22,25)
InChIKeySNEWBTGLRYYFQX-UHFFFAOYSA-N
XLogP3.13
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1096579
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775353
1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 55899749
N-benzyl-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 27107036
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 30137323
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
1-[(2-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 25246790

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide (CID 27106961) is N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide is COc1ccc([N+](=O)[O-])cc1CN1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is SNEWBTGLRYYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-28-20-8-7-19(24(26)27)13-18(20)15-23-11-9-17(10-12-23)21(25)22-14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,22,25).
What are the key properties of N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide?
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 27106961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).