N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide

C18H27N3O3 — CID 131736801

IUPACN-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O3/c1-13-9-14(11-16(10-13)21(23)24)12-20-7-5-15(6-8-20)17(22)19-18(2,3)4/h9-11,15H,5-8,12H2,1-4H3,(H,19,22)
InChIKeyYIXNLZVMVAKDNC-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.03
Rot. Bonds4

About N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide

N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide (PubChem CID 131736801) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide
PubChem CID131736801
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O3/c1-13-9-14(11-16(10-13)21(23)24)12-20-7-5-15(6-8-20)17(22)19-18(2,3)4/h9-11,15H,5-8,12H2,1-4H3,(H,19,22)
InChIKeyYIXNLZVMVAKDNC-UHFFFAOYSA-N
XLogP3.03
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494
N-tert-butyl-1-[(3-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 155981160
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
N-tert-butyl-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 795625
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019725
1-benzyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 45013570
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide (CID 131736801) is N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide is Cc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is YIXNLZVMVAKDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-9-14(11-16(10-13)21(23)24)12-20-7-5-15(6-8-20)17(22)19-18(2,3)4/h9-11,15H,5-8,12H2,1-4H3,(H,19,22).
What are the key properties of N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 131736801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).