[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate

C18H19Cl2N3O4 — CID 15222108

IUPAC[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate
SMILESCc1cc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N(CCCl)CCCl
InChIInChI=1S/C18H19Cl2N3O4/c1-13-12-16(6-7-17(13)22(10-8-19)11-9-20)27-18(24)21-14-2-4-15(5-3-14)23(25)26/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyDHRPTUAMHLLOAB-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.80
Rot. Bonds8

About [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate

[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate (PubChem CID 15222108) has the molecular formula C18H19Cl2N3O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate
PubChem CID15222108
Molecular FormulaC18H19Cl2N3O4
Molecular Weight412.27 g/mol
Exact Mass411.08
IUPAC Name[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate
SMILESCc1cc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N(CCCl)CCCl
InChIInChI=1S/C18H19Cl2N3O4/c1-13-12-16(6-7-17(13)22(10-8-19)11-9-20)27-18(24)21-14-2-4-15(5-3-14)23(25)26/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyDHRPTUAMHLLOAB-UHFFFAOYSA-N
XLogP4.80
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(4-nitrophenyl)acetamide
CID 4824875
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
butyl N-(4-nitrophenyl)carbamate
CID 522878
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate (CID 15222108) is [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate is Cc1cc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N(CCCl)CCCl.
What is the InChIKey of [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate?
The InChIKey is DHRPTUAMHLLOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4/c1-13-12-16(6-7-17(13)22(10-8-19)11-9-20)27-18(24)21-14-2-4-15(5-3-14)23(25)26/h2-7,12H,8-11H2,1H3,(H,21,24).
What are the key properties of [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate?
[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate has a molecular weight of 412.27 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 15222108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).