1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone

C18H25N3O5 — CID 119622892

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
SMILESCOc1cc(OCC(=O)N2CCC(NCC3CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-25-17-10-15(4-5-16(17)21(23)24)26-12-18(22)20-8-6-14(7-9-20)19-11-13-2-3-13/h4-5,10,13-14,19H,2-3,6-9,11-12H2,1H3
InChIKeyAXAIVNJMXSTGHR-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.97
Rot. Bonds8

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone (PubChem CID 119622892) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
PubChem CID119622892
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
SMILESCOc1cc(OCC(=O)N2CCC(NCC3CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-25-17-10-15(4-5-16(17)21(23)24)26-12-18(22)20-8-6-14(7-9-20)19-11-13-2-3-13/h4-5,10,13-14,19H,2-3,6-9,11-12H2,1H3
InChIKeyAXAIVNJMXSTGHR-UHFFFAOYSA-N
XLogP1.97
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577792
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-ethylphenoxy)ethanone;hydrochloride
CID 119622083
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950899
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119622411
3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623516
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635
cis-(1R,3S)-3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677851
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone (CID 119622892) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone is COc1cc(OCC(=O)N2CCC(NCC3CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone?
The InChIKey is AXAIVNJMXSTGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-25-17-10-15(4-5-16(17)21(23)24)26-12-18(22)20-8-6-14(7-9-20)19-11-13-2-3-13/h4-5,10,13-14,19H,2-3,6-9,11-12H2,1H3.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone has a molecular weight of 363.41 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone is sourced from PubChem (CID 119622892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).