1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate

C16H23N3O7 — CID 166938665

IUPAC1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
SMILESCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)NC)cc1OC
InChIInChI=1S/C16H23N3O7/c1-10(26-16(21)18-3)11-8-13(24-4)14(9-12(11)19(22)23)25-7-5-6-15(20)17-2/h8-10H,5-7H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyILTXJCZPDHGZKW-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.93
Rot. Bonds9

About 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate

1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate (PubChem CID 166938665) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
PubChem CID166938665
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC Name1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
SMILESCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)NC)cc1OC
InChIInChI=1S/C16H23N3O7/c1-10(26-16(21)18-3)11-8-13(24-4)14(9-12(11)19(22)23)25-7-5-6-15(20)17-2/h8-10H,5-7H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyILTXJCZPDHGZKW-UHFFFAOYSA-N
XLogP1.93
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
CID 167353357
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
CID 89330290

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate?
The IUPAC name of 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate (CID 166938665) is 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate.
What is the SMILES notation for 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate?
The canonical SMILES for 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate is CNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)NC)cc1OC.
What is the InChIKey of 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate?
The InChIKey is ILTXJCZPDHGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7/c1-10(26-16(21)18-3)11-8-13(24-4)14(9-12(11)19(22)23)25-7-5-6-15(20)17-2/h8-10H,5-7H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate?
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate has a molecular weight of 369.37 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate is sourced from PubChem (CID 166938665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).