1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea

C11H14ClN3O2 — CID 173421962

IUPAC1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea
SMILESCC(NC(=O)N(N=O)C(C)Cl)c1ccccc1
InChIInChI=1S/C11H14ClN3O2/c1-8(10-6-4-3-5-7-10)13-11(16)15(14-17)9(2)12/h3-9H,1-2H3,(H,13,16)
InChIKeyRDIAMXIGWSSZLI-UHFFFAOYSA-N
MW255.71 g/mol
LogP3.03
Rot. Bonds4

About 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea

1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea (PubChem CID 173421962) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea
PubChem CID173421962
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Name1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea
SMILESCC(NC(=O)N(N=O)C(C)Cl)c1ccccc1
InChIInChI=1S/C11H14ClN3O2/c1-8(10-6-4-3-5-7-10)13-11(16)15(14-17)9(2)12/h3-9H,1-2H3,(H,13,16)
InChIKeyRDIAMXIGWSSZLI-UHFFFAOYSA-N
XLogP3.03
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
carbon monoxide;chromium;N-[(1R)-1-phenylethyl]acetamide
CID 14362564
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612
(2R)-2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-N-[(1S)-1-phenylethyl]propanamide
CID 10474463
2-[2-methylpropyl(1-phenylethylcarbamoyl)amino]acetic acid
CID 63064367
1,2,3-tris[(1S)-1-phenylethyl]guanidine
CID 101384426
1-(1-phenylethyl)-3-prop-1-en-2-ylurea
CID 108910190

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea?
The IUPAC name of 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea (CID 173421962) is 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea is CC(NC(=O)N(N=O)C(C)Cl)c1ccccc1.
What is the InChIKey of 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea?
The InChIKey is RDIAMXIGWSSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-8(10-6-4-3-5-7-10)13-11(16)15(14-17)9(2)12/h3-9H,1-2H3,(H,13,16).
What are the key properties of 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea?
1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea has a molecular weight of 255.71 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea is sourced from PubChem (CID 173421962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).