4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate

C19H21ClN2O4 — CID 6736750

IUPAC4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Cl)c1)OCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21ClN2O4/c20-17-6-3-5-16(14-17)11-12-21-19(23)26-13-2-1-4-15-7-9-18(10-8-15)22(24)25/h3,5-10,14H,1-2,4,11-13H2,(H,21,23)
InChIKeyVEOPIQCGHRQAJE-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.54
Rot. Bonds9

About 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate

4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate (PubChem CID 6736750) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate
PubChem CID6736750
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Cl)c1)OCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21ClN2O4/c20-17-6-3-5-16(14-17)11-12-21-19(23)26-13-2-1-4-15-7-9-18(10-8-15)22(24)25/h3,5-10,14H,1-2,4,11-13H2,(H,21,23)
InChIKeyVEOPIQCGHRQAJE-UHFFFAOYSA-N
XLogP4.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339051
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
1-(2-chloro-5-nitrophenyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901382
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate
CID 10935154
5-(4-nitrophenyl)pentyl acetate
CID 101451915
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 7834709
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
2-(3-chlorophenyl)ethylurea
CID 127513466
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate?
The IUPAC name of 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate (CID 6736750) is 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate?
The canonical SMILES for 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate is O=C(NCCc1cccc(Cl)c1)OCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate?
The InChIKey is VEOPIQCGHRQAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c20-17-6-3-5-16(14-17)11-12-21-19(23)26-13-2-1-4-15-7-9-18(10-8-15)22(24)25/h3,5-10,14H,1-2,4,11-13H2,(H,21,23).
What are the key properties of 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate?
4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate has a molecular weight of 376.84 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 6736750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).