N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide

C18H25N3O4 — CID 131672125

IUPACN-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide
SMILESCC(=O)NC1CCCCC12CN(Cc1cccc([N+](=O)[O-])c1)CCO2
InChIInChI=1S/C18H25N3O4/c1-14(22)19-17-7-2-3-8-18(17)13-20(9-10-25-18)12-15-5-4-6-16(11-15)21(23)24/h4-6,11,17H,2-3,7-10,12-13H2,1H3,(H,19,22)
InChIKeyLGLNETNOAKOGMQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.24
Rot. Bonds4

About N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide

N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide (PubChem CID 131672125) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide
PubChem CID131672125
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide
SMILESCC(=O)NC1CCCCC12CN(Cc1cccc([N+](=O)[O-])c1)CCO2
InChIInChI=1S/C18H25N3O4/c1-14(22)19-17-7-2-3-8-18(17)13-20(9-10-25-18)12-15-5-4-6-16(11-15)21(23)24/h4-6,11,17H,2-3,7-10,12-13H2,1H3,(H,19,22)
InChIKeyLGLNETNOAKOGMQ-UHFFFAOYSA-N
XLogP2.24
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.24
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

2-methoxy-N-[4-[(3-methylsulfonylphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide
CID 131669580
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
2-[[4-[(2-fluoro-5-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]amino]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155856129
methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate
CID 118429345
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71916006
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
N-[1-[[(3R)-3-hydroxy-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]acetamide
CID 129456420
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide?
The IUPAC name of N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide (CID 131672125) is N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide.
What is the SMILES notation for N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide?
The canonical SMILES for N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide is CC(=O)NC1CCCCC12CN(Cc1cccc([N+](=O)[O-])c1)CCO2.
What is the InChIKey of N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide?
The InChIKey is LGLNETNOAKOGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-14(22)19-17-7-2-3-8-18(17)13-20(9-10-25-18)12-15-5-4-6-16(11-15)21(23)24/h4-6,11,17H,2-3,7-10,12-13H2,1H3,(H,19,22).
What are the key properties of N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide?
N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide has a molecular weight of 347.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-nitrophenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-11-yl]acetamide is sourced from PubChem (CID 131672125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).