(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate

C19H26N2O5 — CID 24526792

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26N2O5/c1-2-3-4-13-5-7-14(8-6-13)19(23)26-12-16-10-9-15(18(20)22)11-17(16)21(24)25/h9-11,13-14H,2-8,12H2,1H3,(H2,20,22)
InChIKeyJDBSJAVSAONXCY-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.73
Rot. Bonds8

About (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate

(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate (PubChem CID 24526792) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate
PubChem CID24526792
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26N2O5/c1-2-3-4-13-5-7-14(8-6-13)19(23)26-12-16-10-9-15(18(20)22)11-17(16)21(24)25/h9-11,13-14H,2-8,12H2,1H3,(H2,20,22)
InChIKeyJDBSJAVSAONXCY-UHFFFAOYSA-N
XLogP3.73
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.73
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

4-ethyl-3-nitrobenzamide
CID 57169483
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
CID 40629654
[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202602
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
CID 42922242
4-[(4-butylcyclohexanecarbonyl)amino]benzamide
CID 8884677
3-nitro-4-pentylbenzoic acid
CID 70306199
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate (CID 24526792) is (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate?
The InChIKey is JDBSJAVSAONXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-2-3-4-13-5-7-14(8-6-13)19(23)26-12-16-10-9-15(18(20)22)11-17(16)21(24)25/h9-11,13-14H,2-8,12H2,1H3,(H2,20,22).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate?
(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 24526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).