2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

C22H27Cl2N3O6 — CID 70118603

IUPAC2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCc1ccc([N+](=O)[O-])cc1OCCCO
InChIInChI=1S/C22H27Cl2N3O6/c23-9-11-26(12-10-24)19-6-3-18(4-7-19)25-22(29)33-15-8-17-2-5-20(27(30)31)16-21(17)32-14-1-13-28/h2-7,16,28H,1,8-15H2,(H,25,29)
InChIKeyOQTGPDFGRGMULX-UHFFFAOYSA-N
MW500.38 g/mol
LogP4.43
Rot. Bonds14

About 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (PubChem CID 70118603) has the molecular formula C22H27Cl2N3O6 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
PubChem CID70118603
Molecular FormulaC22H27Cl2N3O6
Molecular Weight500.38 g/mol
Exact Mass499.13
IUPAC Name2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCc1ccc([N+](=O)[O-])cc1OCCCO
InChIInChI=1S/C22H27Cl2N3O6/c23-9-11-26(12-10-24)19-6-3-18(4-7-19)25-22(29)33-15-8-17-2-5-20(27(30)31)16-21(17)32-14-1-13-28/h2-7,16,28H,1,8-15H2,(H,25,29)
InChIKeyOQTGPDFGRGMULX-UHFFFAOYSA-N
XLogP4.43
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

[4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate
CID 70117506
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
butyl N-(4-nitrophenyl)carbamate
CID 522878
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922
[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate
CID 15222108
2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate
CID 88867128
2-hydroxyethyl N-(2-chloro-4-nitrophenyl)carbamate
CID 79345171
2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
CID 71294606
2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
CID 4140211
2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 157277028
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
[2-[2-(methylamino)ethoxy]-4-nitrophenyl]methanol
CID 176908438

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The IUPAC name of 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (CID 70118603) is 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.
What is the SMILES notation for 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The canonical SMILES for 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCc1ccc([N+](=O)[O-])cc1OCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The InChIKey is OQTGPDFGRGMULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O6/c23-9-11-26(12-10-24)19-6-3-18(4-7-19)25-22(29)33-15-8-17-2-5-20(27(30)31)16-21(17)32-14-1-13-28/h2-7,16,28H,1,8-15H2,(H,25,29).
What are the key properties of 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate has a molecular weight of 500.38 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is sourced from PubChem (CID 70118603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).