1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea

C15H18ClN3O — CID 96569165

IUPAC1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESC[C@H](NC(=O)NCc1ccn(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O/c1-11(13-4-3-5-14(16)8-13)18-15(20)17-9-12-6-7-19(2)10-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyNCKZAQFRURSFMV-NSHDSACASA-N
MW291.78 g/mol
LogP3.24
Rot. Bonds4

About 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea

1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea (PubChem CID 96569165) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
PubChem CID96569165
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea
SMILESC[C@H](NC(=O)NCc1ccn(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O/c1-11(13-4-3-5-14(16)8-13)18-15(20)17-9-12-6-7-19(2)10-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyNCKZAQFRURSFMV-NSHDSACASA-N
XLogP3.24
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
4-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]-N-methylbenzamide
CID 134006337
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337805
1-[1-(3-chlorophenyl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437923
1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936464
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51081781
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]urea
CID 55683902
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110909987
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea (CID 96569165) is 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea is C[C@H](NC(=O)NCc1ccn(C)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
The InChIKey is NCKZAQFRURSFMV-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11(13-4-3-5-14(16)8-13)18-15(20)17-9-12-6-7-19(2)10-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,20)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea?
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea has a molecular weight of 291.78 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)ethyl]-3-[(1-methylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 96569165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).