2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one

C17H25N3O4 — CID 119802701

IUPAC2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-3-12(2)16(18)17(21)19-10-8-15(9-11-19)24-14-6-4-13(5-7-14)20(22)23/h4-7,12,15-16H,3,8-11,18H2,1-2H3
InChIKeyWLQRCGLAMJTNOQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.34
Rot. Bonds6

About 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one

2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one (PubChem CID 119802701) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
PubChem CID119802701
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-3-12(2)16(18)17(21)19-10-8-15(9-11-19)24-14-6-4-13(5-7-14)20(22)23/h4-7,12,15-16H,3,8-11,18H2,1-2H3
InChIKeyWLQRCGLAMJTNOQ-UHFFFAOYSA-N
XLogP2.34
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.34
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

(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
CID 119799635
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 119802695
9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
CID 167688800
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one (CID 119802701) is 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one is CCC(C)C(N)C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one?
The InChIKey is WLQRCGLAMJTNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-12(2)16(18)17(21)19-10-8-15(9-11-19)24-14-6-4-13(5-7-14)20(22)23/h4-7,12,15-16H,3,8-11,18H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one?
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one has a molecular weight of 335.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 119802701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).