1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea

C18H24ClN3O2 — CID 97223585

IUPAC1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea
SMILESC[C@@H](CCc1ccc(O)cc1)NC(=O)N(C)Cc1cc(Cl)cn1C
InChIInChI=1S/C18H24ClN3O2/c1-13(4-5-14-6-8-17(23)9-7-14)20-18(24)22(3)12-16-10-15(19)11-21(16)2/h6-11,13,23H,4-5,12H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyWCWKFBHLFXFGKY-ZDUSSCGKSA-N
MW349.86 g/mol
LogP3.55
Rot. Bonds6

About 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea

1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea (PubChem CID 97223585) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea
PubChem CID97223585
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea
SMILESC[C@@H](CCc1ccc(O)cc1)NC(=O)N(C)Cc1cc(Cl)cn1C
InChIInChI=1S/C18H24ClN3O2/c1-13(4-5-14-6-8-17(23)9-7-14)20-18(24)22(3)12-16-10-15(19)11-21(16)2/h6-11,13,23H,4-5,12H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyWCWKFBHLFXFGKY-ZDUSSCGKSA-N
XLogP3.55
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea 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

N-butan-2-yl-2-[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylcarbamoyl]amino]propanamide
CID 154750190
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 75468741
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea
CID 97223703
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-N,N-dimethylacetamide
CID 43310878
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650
2-[[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046531
4-[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylcarbamoyl]amino]-3-fluorobenzamide
CID 71920493
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-(6-methoxy-3-pyridinyl)-1-methylurea
CID 71920725
(2S)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 99798085
3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
CID 64896095
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea
CID 16573326
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-1-methyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
CID 97075370

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea?
The IUPAC name of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea (CID 97223585) is 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea is C[C@@H](CCc1ccc(O)cc1)NC(=O)N(C)Cc1cc(Cl)cn1C.
What is the InChIKey of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea?
The InChIKey is WCWKFBHLFXFGKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(4-5-14-6-8-17(23)9-7-14)20-18(24)22(3)12-16-10-15(19)11-21(16)2/h6-11,13,23H,4-5,12H2,1-3H3,(H,20,24)/t13-/m0/s1.
What are the key properties of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea?
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea has a molecular weight of 349.86 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-1-methylurea is sourced from PubChem (CID 97223585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).