1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea

C19H22BrN3O — CID 10110806

IUPAC1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea
SMILESCc1cccc(N2CCC[C@H]2CNC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H22BrN3O/c1-14-6-4-7-15(12-14)23-11-5-8-16(23)13-21-19(24)22-18-10-3-2-9-17(18)20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyHBTHELUXNSBZDM-INIZCTEOSA-N
MW388.31 g/mol
LogP4.55
Rot. Bonds4

About 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea

1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 10110806) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea
PubChem CID10110806
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea
SMILESCc1cccc(N2CCC[C@H]2CNC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C19H22BrN3O/c1-14-6-4-7-15(12-14)23-11-5-8-16(23)13-21-19(24)22-18-10-3-2-9-17(18)20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyHBTHELUXNSBZDM-INIZCTEOSA-N
XLogP4.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenoxy)-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619766
2-bromo-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 73168268
3-(2-bromophenyl)-N-[(1-phenylpyrrolidin-2-yl)methyl]propanamide
CID 72719282
2-[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]ethanamine
CID 96618274
4-[(3-methylphenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619813
1-(2-phenylethyl)-3-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]urea
CID 99903541
2-bromo-5-methoxy-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619796
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
3-(2-methylphenyl)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]propanamide
CID 99883089
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 99903438
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
2-naphthalen-1-yl-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619918

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea (CID 10110806) is 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea is Cc1cccc(N2CCC[C@H]2CNC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is HBTHELUXNSBZDM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-14-6-4-7-15(12-14)23-11-5-8-16(23)13-21-19(24)22-18-10-3-2-9-17(18)20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea?
1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 388.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 10110806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).