2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate

C17H18ClN5O4 — CID 154299544

IUPAC2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate
SMILESNC(=O)OCCNCCc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H18ClN5O4/c18-15-11-14(23(25)26)5-6-16(15)22-21-13-3-1-12(2-4-13)7-8-20-9-10-27-17(19)24/h1-6,11,20H,7-10H2,(H2,19,24)/b22-21+
InChIKeyMSTXRKYWZFZRMG-QURGRASLSA-N
MW391.82 g/mol
LogP3.89
Rot. Bonds9

About 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate

2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate (PubChem CID 154299544) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate
PubChem CID154299544
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate
SMILESNC(=O)OCCNCCc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H18ClN5O4/c18-15-11-14(23(25)26)5-6-16(15)22-21-13-3-1-12(2-4-13)7-8-20-9-10-27-17(19)24/h1-6,11,20H,7-10H2,(H2,19,24)/b22-21+
InChIKeyMSTXRKYWZFZRMG-QURGRASLSA-N
XLogP3.89
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

amino-[2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
CID 71437829
2-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]acetamide
CID 106238226
amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
CID 71438179
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]acetate
CID 11767695
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
2-[(2-chloro-4-nitrobenzoyl)amino]ethyl 3-phenylpropanoate
CID 47600442

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate?
The IUPAC name of 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate (CID 154299544) is 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate.
What is the SMILES notation for 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate?
The canonical SMILES for 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate is NC(=O)OCCNCCc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate?
The InChIKey is MSTXRKYWZFZRMG-QURGRASLSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c18-15-11-14(23(25)26)5-6-16(15)22-21-13-3-1-12(2-4-13)7-8-20-9-10-27-17(19)24/h1-6,11,20H,7-10H2,(H2,19,24)/b22-21+.
What are the key properties of 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate?
2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate has a molecular weight of 391.82 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate is sourced from PubChem (CID 154299544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).