N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate

C13H15Cl2N2O3- — CID 57362028

IUPACN-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate
SMILESO=C(CN(C(=O)[O-])c1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C13H16Cl2N2O3/c14-6-8-16(9-7-15)12(18)10-17(13(19)20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20)/p-1
InChIKeyCQKHLGXKZREZQV-UHFFFAOYSA-M
MW318.18 g/mol
LogP1.14
Rot. Bonds7

About N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate

N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate (PubChem CID 57362028) has the molecular formula C13H15Cl2N2O3- and a molecular weight of 318.18 g/mol. Its IUPAC name is N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate.

Molecular Properties

Compound NameN-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate
PubChem CID57362028
Molecular FormulaC13H15Cl2N2O3-
Molecular Weight318.18 g/mol
Exact Mass317.05
IUPAC NameN-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate
SMILESO=C(CN(C(=O)[O-])c1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C13H16Cl2N2O3/c14-6-8-16(9-7-15)12(18)10-17(13(19)20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20)/p-1
InChIKeyCQKHLGXKZREZQV-UHFFFAOYSA-M
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(hydroxymethyl)-N-phenylacetamide
CID 19762880
N-(4-bromophenyl)-N-(2-chloroethyl)carbamate
CID 57376239
N-(2-chloroethyl)-N-(4-methylphenyl)carbamate
CID 57353360
N-(4-carbonochloridoylphenyl)-N-(2-chloroethyl)carbamate
CID 57349497
2-[bis(2-chloroethyl)amino]-N-methyl-N-phenylacetamide
CID 15344
N-(2-methylbutyl)-N-phenylcarbamate
CID 21460549
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
hydroxymethyl(phenyl)carbamic acid
CID 69165687
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
CID 82309091
2-(N-acetyl-4-chloroanilino)-N,N-dipropylacetamide
CID 113171553
3-chloro-N,N-diphenylpropanamide
CID 3331408
N-benzyl-N-(4-chlorophenyl)carbamate
CID 57352330

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate?
The IUPAC name of N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate (CID 57362028) is N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate.
What is the SMILES notation for N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate?
The canonical SMILES for N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate is O=C(CN(C(=O)[O-])c1ccccc1)N(CCCl)CCCl.
What is the InChIKey of N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate?
The InChIKey is CQKHLGXKZREZQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-6-8-16(9-7-15)12(18)10-17(13(19)20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20)/p-1.
What are the key properties of N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate?
N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate has a molecular weight of 318.18 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-chloroethyl)amino]-2-oxoethyl]-N-phenylcarbamate is sourced from PubChem (CID 57362028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).