1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea

C18H24ClN3O2 — CID 97223703

IUPAC1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea
SMILESCOc1ccccc1[C@H](C)CNC(=O)N(C)Cc1cc(Cl)cn1C
InChIInChI=1S/C18H24ClN3O2/c1-13(16-7-5-6-8-17(16)24-4)10-20-18(23)22(3)12-15-9-14(19)11-21(15)2/h5-9,11,13H,10,12H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyFKIQAQCUZFNKDW-CYBMUJFWSA-N
MW349.86 g/mol
LogP3.63
Rot. Bonds6

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

1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea (PubChem CID 97223703) 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)-2-(2-methoxyphenyl)propyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea
PubChem CID97223703
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea
SMILESCOc1ccccc1[C@H](C)CNC(=O)N(C)Cc1cc(Cl)cn1C
InChIInChI=1S/C18H24ClN3O2/c1-13(16-7-5-6-8-17(16)24-4)10-20-18(23)22(3)12-15-9-14(19)11-21(15)2/h5-9,11,13H,10,12H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyFKIQAQCUZFNKDW-CYBMUJFWSA-N
XLogP3.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea?
The IUPAC name of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea (CID 97223703) is 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea is COc1ccccc1[C@H](C)CNC(=O)N(C)Cc1cc(Cl)cn1C.
What is the InChIKey of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea?
The InChIKey is FKIQAQCUZFNKDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(16-7-5-6-8-17(16)24-4)10-20-18(23)22(3)12-15-9-14(19)11-21(15)2/h5-9,11,13H,10,12H2,1-4H3,(H,20,23)/t13-/m1/s1.
What are the key properties of 1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea?
1-[(4-chloro-1-methylpyrrol-2-yl)methyl]-3-[(2S)-2-(2-methoxyphenyl)propyl]-1-methylurea has a molecular weight of 349.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 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)-2-(2-methoxyphenyl)propyl]-1-methylurea is sourced from PubChem (CID 97223703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).