N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide

C20H24N4O3 — CID 52535971

IUPACN'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
SMILESC[C@H]1CCCN(c2ccc(C(=O)NN(C)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H24N4O3/c1-15-7-6-12-23(14-15)18-11-10-16(13-19(18)24(26)27)20(25)21-22(2)17-8-4-3-5-9-17/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyNTCUWPLDQBDAOR-HNNXBMFYSA-N
MW368.44 g/mol
LogP3.61
Rot. Bonds5

About N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide

N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide (PubChem CID 52535971) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide.

Molecular Properties

Compound NameN'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
PubChem CID52535971
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
SMILESC[C@H]1CCCN(c2ccc(C(=O)NN(C)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H24N4O3/c1-15-7-6-12-23(14-15)18-11-10-16(13-19(18)24(26)27)20(25)21-22(2)17-8-4-3-5-9-17/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,21,25)/t15-/m0/s1
InChIKeyNTCUWPLDQBDAOR-HNNXBMFYSA-N
XLogP3.61
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.61
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,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891552
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide?
The IUPAC name of N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide (CID 52535971) is N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide.
What is the SMILES notation for N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide?
The canonical SMILES for N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide is C[C@H]1CCCN(c2ccc(C(=O)NN(C)c3ccccc3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide?
The InChIKey is NTCUWPLDQBDAOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-7-6-12-23(14-15)18-11-10-16(13-19(18)24(26)27)20(25)21-22(2)17-8-4-3-5-9-17/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,21,25)/t15-/m0/s1.
What are the key properties of N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide?
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide has a molecular weight of 368.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide is sourced from PubChem (CID 52535971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).