1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide

C21H35ClN6O3 — CID 87601837

IUPAC1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
SMILESCNNCc1ccc(C(=O)NC(C)C)cc1.O=NN(CCCl)C(=O)NC1CCCCC1
InChIInChI=1S/C12H19N3O.C9H16ClN3O2/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);8H,1-7H2,(H,11,14)
InChIKeyPCJQVGOWFSGIBS-UHFFFAOYSA-N
MW455.00 g/mol
LogP3.30
Rot. Bonds9

About 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide

1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide (PubChem CID 87601837) has the molecular formula C21H35ClN6O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
PubChem CID87601837
Molecular FormulaC21H35ClN6O3
Molecular Weight455.00 g/mol
Exact Mass454.25
IUPAC Name1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
SMILESCNNCc1ccc(C(=O)NC(C)C)cc1.O=NN(CCCl)C(=O)NC1CCCCC1
InChIInChI=1S/C12H19N3O.C9H16ClN3O2/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);8H,1-7H2,(H,11,14)
InChIKeyPCJQVGOWFSGIBS-UHFFFAOYSA-N
XLogP3.30
TPSA114.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
CID 9703
sodium;hydride;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
CID 175548560
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate
CID 173153093
4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;triazene
CID 174939500
1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
CID 4263270
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;7H-purine
CID 174933435
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
ethane;N-methyl-4-[(2-methylhydrazinyl)methyl]benzamide
CID 153377467
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
N-(cyclohexylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 4937464
4-(bromomethyl)-N-[(1R)-1-cycloheptylethyl]benzamide
CID 102851926

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide (CID 87601837) is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide is CNNCc1ccc(C(=O)NC(C)C)cc1.O=NN(CCCl)C(=O)NC1CCCCC1.
What is the InChIKey of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is PCJQVGOWFSGIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.C9H16ClN3O2/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);8H,1-7H2,(H,11,14).
What are the key properties of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 455.00 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 87601837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).