(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate

C22H28N4O6 — CID 10696111

IUPAC(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate
SMILESCOc1cc([N+](=O)[O-])ccc1COC(=O)N(C)c1ccc(CC(=O)NCCN(C)C)cc1
InChIInChI=1S/C22H28N4O6/c1-24(2)12-11-23-21(27)13-16-5-8-18(9-6-16)25(3)22(28)32-15-17-7-10-19(26(29)30)14-20(17)31-4/h5-10,14H,11-13,15H2,1-4H3,(H,23,27)
InChIKeyNPXKEDDDYCNTOO-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.60
Rot. Bonds10

About (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate

(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate (PubChem CID 10696111) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Name(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate
PubChem CID10696111
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate
SMILESCOc1cc([N+](=O)[O-])ccc1COC(=O)N(C)c1ccc(CC(=O)NCCN(C)C)cc1
InChIInChI=1S/C22H28N4O6/c1-24(2)12-11-23-21(27)13-16-5-8-18(9-6-16)25(3)22(28)32-15-17-7-10-19(26(29)30)14-20(17)31-4/h5-10,14H,11-13,15H2,1-4H3,(H,23,27)
InChIKeyNPXKEDDDYCNTOO-UHFFFAOYSA-N
XLogP2.60
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
CID 10523430
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 39871530
N-[2-(dimethylamino)ethyl]-2-[2-methoxy-5-(methylamino)phenyl]acetamide
CID 10730419
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-[2-(dimethylamino)ethyl]-2-(N-methylsulfonyl-4-nitroanilino)acetamide
CID 22668771
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate?
The IUPAC name of (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate (CID 10696111) is (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate?
The canonical SMILES for (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate is COc1cc([N+](=O)[O-])ccc1COC(=O)N(C)c1ccc(CC(=O)NCCN(C)C)cc1.
What is the InChIKey of (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate?
The InChIKey is NPXKEDDDYCNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-24(2)12-11-23-21(27)13-16-5-8-18(9-6-16)25(3)22(28)32-15-17-7-10-19(26(29)30)14-20(17)31-4/h5-10,14H,11-13,15H2,1-4H3,(H,23,27).
What are the key properties of (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate?
(2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate has a molecular weight of 444.49 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-nitrophenyl)methyl N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 10696111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).