1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one

C16H22ClN3O4 — CID 120819985

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C16H22ClN3O4/c1-10(15(21)19-7-6-14(18)16(2,3)9-19)24-13-5-4-11(17)8-12(13)20(22)23/h4-5,8,10,14H,6-7,9,18H2,1-3H3
InChIKeyUHUNUKHWYVXEIG-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one (PubChem CID 120819985) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
PubChem CID120819985
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C16H22ClN3O4/c1-10(15(21)19-7-6-14(18)16(2,3)9-19)24-13-5-4-11(17)8-12(13)20(22)23/h4-5,8,10,14H,6-7,9,18H2,1-3H3
InChIKeyUHUNUKHWYVXEIG-UHFFFAOYSA-N
XLogP2.60
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.60
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-(4-amino-3,3-dimethylpiperidin-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-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119381749
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride
CID 120815937
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)propan-1-one
CID 120818307
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119634609
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120818509
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62304501
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120817481

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one (CID 120819985) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC(N)C(C)(C)C1.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
The InChIKey is UHUNUKHWYVXEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-10(15(21)19-7-6-14(18)16(2,3)9-19)24-13-5-4-11(17)8-12(13)20(22)23/h4-5,8,10,14H,6-7,9,18H2,1-3H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one has a molecular weight of 355.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 120819985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).