[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

C20H27N3O4 — CID 5008991

IUPAC[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc(C(=O)N2CCCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O4/c1-14-7-3-5-9-21(14)19(24)16-11-17(13-18(12-16)23(26)27)20(25)22-10-6-4-8-15(22)2/h11-15H,3-10H2,1-2H3
InChIKeyXPXVZZHVJGJKSG-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.62
Rot. Bonds3

About [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 5008991) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID5008991
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc(C(=O)N2CCCCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O4/c1-14-7-3-5-9-21(14)19(24)16-11-17(13-18(12-16)23(26)27)20(25)22-10-6-4-8-15(22)2/h11-15H,3-10H2,1-2H3
InChIKeyXPXVZZHVJGJKSG-UHFFFAOYSA-N
XLogP3.62
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
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

(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
CID 78595854

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (CID 5008991) is [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cc(C(=O)N2CCCCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is XPXVZZHVJGJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14-7-3-5-9-21(14)19(24)16-11-17(13-18(12-16)23(26)27)20(25)22-10-6-4-8-15(22)2/h11-15H,3-10H2,1-2H3.
What are the key properties of [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 373.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 5008991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).