3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one

C22H30N4O4 — CID 75398909

IUPAC3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCC2(CC1)CC2C(=O)N1CCCCC1
InChIInChI=1S/C22H30N4O4/c27-20(8-11-23-18-6-2-3-7-19(18)26(29)30)24-14-9-22(10-15-24)16-17(22)21(28)25-12-4-1-5-13-25/h2-3,6-7,17,23H,1,4-5,8-16H2
InChIKeyCEDNSMMMLQCZRR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.04
Rot. Bonds6

About 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one

3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one (PubChem CID 75398909) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
PubChem CID75398909
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCC2(CC1)CC2C(=O)N1CCCCC1
InChIInChI=1S/C22H30N4O4/c27-20(8-11-23-18-6-2-3-7-19(18)26(29)30)24-14-9-22(10-15-24)16-17(22)21(28)25-12-4-1-5-13-25/h2-3,6-7,17,23H,1,4-5,8-16H2
InChIKeyCEDNSMMMLQCZRR-UHFFFAOYSA-N
XLogP3.04
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.04
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 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(2-nitroanilino)propan-1-one
CID 24628005

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?
The IUPAC name of 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one (CID 75398909) is 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one.
What is the SMILES notation for 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?
The canonical SMILES for 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCC2(CC1)CC2C(=O)N1CCCCC1.
What is the InChIKey of 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?
The InChIKey is CEDNSMMMLQCZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-20(8-11-23-18-6-2-3-7-19(18)26(29)30)24-14-9-22(10-15-24)16-17(22)21(28)25-12-4-1-5-13-25/h2-3,6-7,17,23H,1,4-5,8-16H2.
What are the key properties of 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?
3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one has a molecular weight of 414.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one is sourced from PubChem (CID 75398909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).