3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea

C10H14ClN3O — CID 62979253

IUPAC3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)NN
InChIInChI=1S/C10H14ClN3O/c1-7(14(2)10(15)13-12)8-3-5-9(11)6-4-8/h3-7H,12H2,1-2H3,(H,13,15)
InChIKeyCLGPIJHVTCUABK-UHFFFAOYSA-N
MW227.70 g/mol
LogP1.92
Rot. Bonds2

About 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea

3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea (PubChem CID 62979253) has the molecular formula C10H14ClN3O and a molecular weight of 227.70 g/mol. Its IUPAC name is 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
PubChem CID62979253
Molecular FormulaC10H14ClN3O
Molecular Weight227.70 g/mol
Exact Mass227.08
IUPAC Name3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)NN
InChIInChI=1S/C10H14ClN3O/c1-7(14(2)10(15)13-12)8-3-5-9(11)6-4-8/h3-7H,12H2,1-2H3,(H,13,15)
InChIKeyCLGPIJHVTCUABK-UHFFFAOYSA-N
XLogP1.92
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63585189
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
ethyl 2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]acetate
CID 47278093
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
CID 51944888
3-[1-(4-chlorophenyl)ethyl-methylamino]butanehydrazide
CID 55215005
(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827647
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876
N-[(1R)-1-(4-chlorophenyl)ethyl]-N-methylprop-2-enamide
CID 166408201
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
(2R)-2-amino-N-[1-(4-chlorophenyl)ethyl]-N,3,3-trimethylbutanamide
CID 103929186
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide
CID 51945831

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
The IUPAC name of 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea (CID 62979253) is 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea is CC(c1ccc(Cl)cc1)N(C)C(=O)NN.
What is the InChIKey of 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
The InChIKey is CLGPIJHVTCUABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-7(14(2)10(15)13-12)8-3-5-9(11)6-4-8/h3-7H,12H2,1-2H3,(H,13,15).
What are the key properties of 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea?
3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea has a molecular weight of 227.70 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 62979253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).