N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide

C11H20Cl2N4O3 — CID 13361543

IUPACN-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)N(CCCl)N=O)C(=O)NCCCl
InChIInChI=1S/C11H20Cl2N4O3/c1-3-8(2)9(10(18)14-6-4-12)15-11(19)17(16-20)7-5-13/h8-9H,3-7H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyHQCGVGTZCIQTKY-UHFFFAOYSA-N
MW327.21 g/mol
LogP1.69
Rot. Bonds9

About N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide

N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide (PubChem CID 13361543) has the molecular formula C11H20Cl2N4O3 and a molecular weight of 327.21 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
PubChem CID13361543
Molecular FormulaC11H20Cl2N4O3
Molecular Weight327.21 g/mol
Exact Mass326.09
IUPAC NameN-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)N(CCCl)N=O)C(=O)NCCCl
InChIInChI=1S/C11H20Cl2N4O3/c1-3-8(2)9(10(18)14-6-4-12)15-11(19)17(16-20)7-5-13/h8-9H,3-7H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyHQCGVGTZCIQTKY-UHFFFAOYSA-N
XLogP1.69
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylpentanamide
CID 13361545
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea
CID 57119236
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
CID 22808139
1-(2-chloroethyl)-3-(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)-1-nitrosourea
CID 14944803
2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide?
The IUPAC name of N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide (CID 13361543) is N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide.
What is the SMILES notation for N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide?
The canonical SMILES for N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)N(CCCl)N=O)C(=O)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide?
The InChIKey is HQCGVGTZCIQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2N4O3/c1-3-8(2)9(10(18)14-6-4-12)15-11(19)17(16-20)7-5-13/h8-9H,3-7H2,1-2H3,(H,14,18)(H,15,19).
What are the key properties of N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide?
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide has a molecular weight of 327.21 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 13361543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).