(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate

C22H32N2O6 — CID 67004053

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
SMILESCOc1cc(COC(=O)N(C2CCCCC2)C2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H32N2O6/c1-28-20-13-16(19(24(26)27)14-21(20)29-2)15-30-22(25)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,17-18H,3-12,15H2,1-2H3
InChIKeyGTQNPTBXKPYDLB-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.22
Rot. Bonds7

About (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate

(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate (PubChem CID 67004053) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
PubChem CID67004053
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
SMILESCOc1cc(COC(=O)N(C2CCCCC2)C2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H32N2O6/c1-28-20-13-16(19(24(26)27)14-21(20)29-2)15-30-22(25)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,17-18H,3-12,15H2,1-2H3
InChIKeyGTQNPTBXKPYDLB-UHFFFAOYSA-N
XLogP5.22
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
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

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid
CID 178051957
N-cyclohexyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 24632569
4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23769453
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
CID 60889351
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
N-cyclopentyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 134060927
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate (CID 67004053) is (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate is COc1cc(COC(=O)N(C2CCCCC2)C2CCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate?
The InChIKey is GTQNPTBXKPYDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-28-20-13-16(19(24(26)27)14-21(20)29-2)15-30-22(25)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,17-18H,3-12,15H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate?
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate has a molecular weight of 420.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate is sourced from PubChem (CID 67004053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).