N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide

C15H22N4O3 — CID 95776951

IUPACN-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N(C)[C@H]2CCCN(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-16-15(20)11-6-7-13(14(9-11)19(21)22)18(3)12-5-4-8-17(2)10-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,20)/t12-/m0/s1
InChIKeyKWMRUNXJMQHEHC-LBPRGKRZSA-N
MW306.37 g/mol
LogP1.48
Rot. Bonds4

About N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide

N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide (PubChem CID 95776951) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
PubChem CID95776951
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N(C)[C@H]2CCCN(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O3/c1-16-15(20)11-6-7-13(14(9-11)19(21)22)18(3)12-5-4-8-17(2)10-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,20)/t12-/m0/s1
InChIKeyKWMRUNXJMQHEHC-LBPRGKRZSA-N
XLogP1.48
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.48
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-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide
CID 133316001
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 133315116
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
4-amino-N-methyl-N-(1-methylpiperidin-3-yl)-3-nitrobenzamide
CID 62540889
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404042
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide (CID 95776951) is N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide is CNC(=O)c1ccc(N(C)[C@H]2CCCN(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide?
The InChIKey is KWMRUNXJMQHEHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-16-15(20)11-6-7-13(14(9-11)19(21)22)18(3)12-5-4-8-17(2)10-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,16,20)/t12-/m0/s1.
What are the key properties of N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide?
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide has a molecular weight of 306.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide is sourced from PubChem (CID 95776951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).