N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide

C16H22ClN3O3 — CID 50881198

IUPACN-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide
SMILESCC1CCN(c2cc(NC(=O)C(C)C)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O3/c1-10(2)16(21)18-13-9-14(15(20(22)23)8-12(13)17)19-6-4-11(3)5-7-19/h8-11H,4-7H2,1-3H3,(H,18,21)
InChIKeyCAWMPDVNUPJQJD-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.08
Rot. Bonds4

About N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide

N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide (PubChem CID 50881198) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide
PubChem CID50881198
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide
SMILESCC1CCN(c2cc(NC(=O)C(C)C)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22ClN3O3/c1-10(2)16(21)18-13-9-14(15(20(22)23)8-12(13)17)19-6-4-11(3)5-7-19/h8-11H,4-7H2,1-3H3,(H,18,21)
InChIKeyCAWMPDVNUPJQJD-UHFFFAOYSA-N
XLogP4.08
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.08
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

N-(2-chloro-5-morpholin-4-yl-4-nitrophenyl)-2-methylpropanamide
CID 50881059
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25357702
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
(2S)-N-(2,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 2690347
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
2,4-dichloro-N-(2-chloro-5-morpholin-4-yl-4-nitrophenyl)benzamide
CID 50881444
2-chloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881625
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide?
The IUPAC name of N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide (CID 50881198) is N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide is CC1CCN(c2cc(NC(=O)C(C)C)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide?
The InChIKey is CAWMPDVNUPJQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-10(2)16(21)18-13-9-14(15(20(22)23)8-12(13)17)19-6-4-11(3)5-7-19/h8-11H,4-7H2,1-3H3,(H,18,21).
What are the key properties of N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide?
N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide has a molecular weight of 339.82 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide is sourced from PubChem (CID 50881198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).