1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea

C14H15Cl2N3O2 — CID 95982618

IUPAC1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
SMILESCn1cccc1[C@@H](O)CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3O2/c1-19-6-2-3-12(19)13(20)8-17-14(21)18-9-4-5-10(15)11(16)7-9/h2-7,13,20H,8H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeySQHXKHLXBSOGRX-ZDUSSCGKSA-N
MW328.20 g/mol
LogP3.19
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea

1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea (PubChem CID 95982618) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
PubChem CID95982618
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
SMILESCn1cccc1[C@@H](O)CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2N3O2/c1-19-6-2-3-12(19)13(20)8-17-14(21)18-9-4-5-10(15)11(16)7-9/h2-7,13,20H,8H2,1H3,(H2,17,18,21)/t13-/m0/s1
InChIKeySQHXKHLXBSOGRX-ZDUSSCGKSA-N
XLogP3.19
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-(4-methylphenyl)urea
CID 90496420
N'-(3-chloro-4-methoxyphenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 95982595
N'-(3-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496385
1-(3,4-dichlorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110888490
1-(2,6-difluorophenyl)-3-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea
CID 71781655
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
1-(3,4-dichlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]urea
CID 40653606
1-(3,4-dichlorophenyl)-3-(2,3-dihydroxypropyl)urea
CID 3712239
N-[(2-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 71781641
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 90496364
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea (CID 95982618) is 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea is Cn1cccc1[C@@H](O)CNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
The InChIKey is SQHXKHLXBSOGRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-19-6-2-3-12(19)13(20)8-17-14(21)18-9-4-5-10(15)11(16)7-9/h2-7,13,20H,8H2,1H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea?
1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea has a molecular weight of 328.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]urea is sourced from PubChem (CID 95982618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).