3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea

C17H27ClN2O — CID 108901489

IUPAC3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-13(2)11-20(12-14(3)4)17(21)19-9-8-15-6-5-7-16(18)10-15/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,21)
InChIKeyCVVFBQLAZUZXLE-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.21
Rot. Bonds7

About 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea

3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea (PubChem CID 108901489) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea
PubChem CID108901489
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-13(2)11-20(12-14(3)4)17(21)19-9-8-15-6-5-7-16(18)10-15/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,21)
InChIKeyCVVFBQLAZUZXLE-UHFFFAOYSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(3-methylphenyl)ethyl]-1,1-bis(2-methylpropyl)urea
CID 108900811
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-chloro-N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)acetamide
CID 39372981
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
1-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043911
2-N-[2-(3-chlorophenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139892
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
3-[2-(3-chlorophenyl)ethyl]-1-ethyl-1-phenylurea
CID 108901403
2-(3-chlorophenyl)ethylurea
CID 127513466
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea (CID 108901489) is 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea is CC(C)CN(CC(C)C)C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea?
The InChIKey is CVVFBQLAZUZXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)11-20(12-14(3)4)17(21)19-9-8-15-6-5-7-16(18)10-15/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,21).
What are the key properties of 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea?
3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea has a molecular weight of 310.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl]-1,1-bis(2-methylpropyl)urea is sourced from PubChem (CID 108901489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).