4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide

C24H27N3O4 — CID 4096409

IUPAC4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)CC1
InChIInChI=1S/C24H27N3O4/c1-2-3-6-16-9-11-17(12-10-16)23(28)25-20-8-5-4-7-19(20)24-26-21-14-13-18(27(29)30)15-22(21)31-24/h4-5,7-8,13-17H,2-3,6,9-12H2,1H3,(H,25,28)
InChIKeyXYUBMESBHKZBQH-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.34
Rot. Bonds7

About 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide

4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 4096409) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID4096409
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)CC1
InChIInChI=1S/C24H27N3O4/c1-2-3-6-16-9-11-17(12-10-16)23(28)25-20-8-5-4-7-19(20)24-26-21-14-13-18(27(29)30)15-22(21)31-24/h4-5,7-8,13-17H,2-3,6,9-12H2,1H3,(H,25,28)
InChIKeyXYUBMESBHKZBQH-UHFFFAOYSA-N
XLogP6.34
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.34
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

3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4058209
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 4533523
3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3595404
N-(2-aminophenyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 91659324
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914
N-(1H-benzimidazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 110493118

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide (CID 4096409) is 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3o2)CC1.
What is the InChIKey of 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is XYUBMESBHKZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-3-6-16-9-11-17(12-10-16)23(28)25-20-8-5-4-7-19(20)24-26-21-14-13-18(27(29)30)15-22(21)31-24/h4-5,7-8,13-17H,2-3,6,9-12H2,1H3,(H,25,28).
What are the key properties of 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide?
4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4096409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).