4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide

C23H29N3O5 — CID 141015244

IUPAC4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide
SMILESCCOc1ccc(CN(c2ccc([N+](=O)[O-])cc2)C2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-3-31-21-13-4-16(14-22(21)30-2)15-25(18-7-5-17(6-8-18)23(24)27)19-9-11-20(12-10-19)26(28)29/h4,9-14,17-18H,3,5-8,15H2,1-2H3,(H2,24,27)
InChIKeyXNLGWIGXWMIPRM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.05
Rot. Bonds9

About 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide

4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide (PubChem CID 141015244) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide
PubChem CID141015244
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide
SMILESCCOc1ccc(CN(c2ccc([N+](=O)[O-])cc2)C2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C23H29N3O5/c1-3-31-21-13-4-16(14-22(21)30-2)15-25(18-7-5-17(6-8-18)23(24)27)19-9-11-20(12-10-19)26(28)29/h4,9-14,17-18H,3,5-8,15H2,1-2H3,(H2,24,27)
InChIKeyXNLGWIGXWMIPRM-UHFFFAOYSA-N
XLogP4.05
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.05
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

4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol
CID 141015254
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
2-[4-[[cyclohexyl-[2-(2-nitrophenoxy)acetyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 23096806
N-[4-[(3-ethoxy-4-methoxyphenyl)methyl-piperidin-4-ylamino]phenyl]methanesulfonamide
CID 68859636
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-ethoxybenzamide
CID 22781242
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide (CID 141015244) is 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide is CCOc1ccc(CN(c2ccc([N+](=O)[O-])cc2)C2CCC(C(N)=O)CC2)cc1OC.
What is the InChIKey of 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide?
The InChIKey is XNLGWIGXWMIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-31-21-13-4-16(14-22(21)30-2)15-25(18-7-5-17(6-8-18)23(24)27)19-9-11-20(12-10-19)26(28)29/h4,9-14,17-18H,3,5-8,15H2,1-2H3,(H2,24,27).
What are the key properties of 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide?
4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 141015244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).