3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one

C18H24ClN3O4 — CID 119623516

IUPAC3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])N1CCC(NCC2CC2)CC1
InChIInChI=1S/C18H24ClN3O4/c19-14-3-4-17(16(11-14)22(24)25)26-10-7-18(23)21-8-5-15(6-9-21)20-12-13-1-2-13/h3-4,11,13,15,20H,1-2,5-10,12H2
InChIKeyVLGVNQBGZDXYLA-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.01
Rot. Bonds8

About 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one

3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one (PubChem CID 119623516) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
PubChem CID119623516
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])N1CCC(NCC2CC2)CC1
InChIInChI=1S/C18H24ClN3O4/c19-14-3-4-17(16(11-14)22(24)25)26-10-7-18(23)21-8-5-15(6-9-21)20-12-13-1-2-13/h3-4,11,13,15,20H,1-2,5-10,12H2
InChIKeyVLGVNQBGZDXYLA-UHFFFAOYSA-N
XLogP3.01
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.01
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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119621544
1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113506
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119621572
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone;hydrochloride
CID 119621657
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
CID 119624379
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119623158
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119621558
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one (CID 119623516) is 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one is O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])N1CCC(NCC2CC2)CC1.
What is the InChIKey of 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one?
The InChIKey is VLGVNQBGZDXYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c19-14-3-4-17(16(11-14)22(24)25)26-10-7-18(23)21-8-5-15(6-9-21)20-12-13-1-2-13/h3-4,11,13,15,20H,1-2,5-10,12H2.
What are the key properties of 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one?
3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one has a molecular weight of 381.86 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119623516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).