1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one

C14H18ClN3O4 — CID 119381749

IUPAC1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCC(N)C1
InChIInChI=1S/C14H18ClN3O4/c1-9(14(19)17-6-2-3-11(16)8-17)22-13-5-4-10(15)7-12(13)18(20)21/h4-5,7,9,11H,2-3,6,8,16H2,1H3
InChIKeyKXJXJTOZMWAGIC-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.97
Rot. Bonds4

About 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one

1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one (PubChem CID 119381749) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
PubChem CID119381749
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCC(N)C1
InChIInChI=1S/C14H18ClN3O4/c1-9(14(19)17-6-2-3-11(16)8-17)22-13-5-4-10(15)7-12(13)18(20)21/h4-5,7,9,11H,2-3,6,8,16H2,1H3
InChIKeyKXJXJTOZMWAGIC-UHFFFAOYSA-N
XLogP1.97
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.97
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'}

Analyze 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 120819985
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119634609
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
N-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665919
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one (CID 119381749) is 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCC(N)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
The InChIKey is KXJXJTOZMWAGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-9(14(19)17-6-2-3-11(16)8-17)22-13-5-4-10(15)7-12(13)18(20)21/h4-5,7,9,11H,2-3,6,8,16H2,1H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one has a molecular weight of 327.77 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 119381749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).