(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate

C17H18N2O6 — CID 4064527

IUPAC(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H18N2O6/c1-23-15-8-5-13(9-16(15)24-2)10-18-17(20)25-11-12-3-6-14(7-4-12)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyNBRDGAGPSBQYDA-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.04
Rot. Bonds7

About (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate

(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 4064527) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
PubChem CID4064527
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H18N2O6/c1-23-15-8-5-13(9-16(15)24-2)10-18-17(20)25-11-12-3-6-14(7-4-12)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyNBRDGAGPSBQYDA-UHFFFAOYSA-N
XLogP3.04
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.04
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-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate
CID 88722537
(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
CID 22600008

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 4064527) is (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is NBRDGAGPSBQYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-23-15-8-5-13(9-16(15)24-2)10-18-17(20)25-11-12-3-6-14(7-4-12)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate?
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 346.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 4064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).