(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide

C17H21N5O3 — CID 124588257

IUPAC(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide
SMILESCn1ccnc1C[C@@H]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H21N5O3/c1-20-10-8-18-16(20)11-13-3-2-9-21(12-13)17(23)19-14-4-6-15(7-5-14)22(24)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,19,23)/t13-/m0/s1
InChIKeyYBZSVIKCYFZSDZ-ZDUSSCGKSA-N
MW343.39 g/mol
LogP2.81
Rot. Bonds4

About (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide

(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide (PubChem CID 124588257) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide
PubChem CID124588257
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide
SMILESCn1ccnc1C[C@@H]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H21N5O3/c1-20-10-8-18-16(20)11-13-3-2-9-21(12-13)17(23)19-14-4-6-15(7-5-14)22(24)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,19,23)/t13-/m0/s1
InChIKeyYBZSVIKCYFZSDZ-ZDUSSCGKSA-N
XLogP2.81
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.81
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

(3R)-N-(2,3-dihydro-1H-inden-5-yl)-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 97075864
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propanamide
CID 97066675
(3R)-3-[(1-methylimidazol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 97099007
(2R)-2-amino-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 120992898
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
CID 126776469
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
2-(2-chlorophenyl)-2-methyl-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 126782840
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11648376
3-[(1-methylimidazol-2-yl)methyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboxamide
CID 71915673
[2-(4-fluorophenyl)cyclopropyl]-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 71915908
[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 71847443

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide (CID 124588257) is (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide is Cn1ccnc1C[C@@H]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is YBZSVIKCYFZSDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-20-10-8-18-16(20)11-13-3-2-9-21(12-13)17(23)19-14-4-6-15(7-5-14)22(24)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,19,23)/t13-/m0/s1.
What are the key properties of (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide?
(3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-methylimidazol-2-yl)methyl]-N-(4-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 124588257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).