N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C14H19ClN3O3+ — CID 7438996

IUPACN-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-10-4-6-17(7-5-10)9-14(19)16-11-2-3-12(15)13(8-11)18(20)21/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)/p+1
InChIKeyFCVVOLWTLQRZAW-UHFFFAOYSA-O
MW312.78 g/mol
LogP1.50
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 7438996) has the molecular formula C14H19ClN3O3+ and a molecular weight of 312.78 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
PubChem CID7438996
Molecular FormulaC14H19ClN3O3+
Molecular Weight312.78 g/mol
Exact Mass312.11
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-10-4-6-17(7-5-10)9-14(19)16-11-2-3-12(15)13(8-11)18(20)21/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)/p+1
InChIKeyFCVVOLWTLQRZAW-UHFFFAOYSA-O
XLogP1.50
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 9114365
N-(3-chloro-4-cyanophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2655081
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-(4-chloro-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 3128753
N-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2655007
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222854
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 7438996) is N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide is CC1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is FCVVOLWTLQRZAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O3/c1-10-4-6-17(7-5-10)9-14(19)16-11-2-3-12(15)13(8-11)18(20)21/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)/p+1.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 312.78 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 7438996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).