[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate

C18H26N2O5 — CID 175165823

IUPAC[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
SMILESCOc1cc(N[C@H]2C[C@@H](C)CC(C)(C)C2)c([N+](=O)[O-])cc1OC(C)=O
InChIInChI=1S/C18H26N2O5/c1-11-6-13(10-18(3,4)9-11)19-14-7-16(24-5)17(25-12(2)21)8-15(14)20(22)23/h7-8,11,13,19H,6,9-10H2,1-5H3/t11-,13+/m1/s1
InChIKeyBOPNUQFEBPQBQE-YPMHNXCESA-N
MW350.42 g/mol
LogP4.16
Rot. Bonds5

About [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate

[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate (PubChem CID 175165823) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
PubChem CID175165823
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate
SMILESCOc1cc(N[C@H]2C[C@@H](C)CC(C)(C)C2)c([N+](=O)[O-])cc1OC(C)=O
InChIInChI=1S/C18H26N2O5/c1-11-6-13(10-18(3,4)9-11)19-14-7-16(24-5)17(25-12(2)21)8-15(14)20(22)23/h7-8,11,13,19H,6,9-10H2,1-5H3/t11-,13+/m1/s1
InChIKeyBOPNUQFEBPQBQE-YPMHNXCESA-N
XLogP4.16
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.16
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118310301
methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 140888433
methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 118310394
[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175168816
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
CID 83005716
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
CID 83004062
3,4,5-trimethoxy-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzamide
CID 673811
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
The IUPAC name of [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate (CID 175165823) is [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate is COc1cc(N[C@H]2C[C@@H](C)CC(C)(C)C2)c([N+](=O)[O-])cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
The InChIKey is BOPNUQFEBPQBQE-YPMHNXCESA-N. The full InChI is InChI=1S/C18H26N2O5/c1-11-6-13(10-18(3,4)9-11)19-14-7-16(24-5)17(25-12(2)21)8-15(14)20(22)23/h7-8,11,13,19H,6,9-10H2,1-5H3/t11-,13+/m1/s1.
What are the key properties of [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate?
[2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate has a molecular weight of 350.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-nitro-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl] acetate is sourced from PubChem (CID 175165823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).