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

C19H22BrN3O — CID 90860197

IUPAC1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea
SMILESCc1cccc(C(NC(=O)Nc2ccccc2Br)[C@H]2CCCN2)c1
InChIInChI=1S/C19H22BrN3O/c1-13-6-4-7-14(12-13)18(17-10-5-11-21-17)23-19(24)22-16-9-3-2-8-15(16)20/h2-4,6-9,12,17-18,21H,5,10-11H2,1H3,(H2,22,23,24)/t17-,18?/m1/s1
InChIKeyVZGAGYFISMTNHQ-QNSVNVJESA-N
MW388.31 g/mol
LogP4.37
Rot. Bonds4

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

1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea (PubChem CID 90860197) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea
PubChem CID90860197
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea
SMILESCc1cccc(C(NC(=O)Nc2ccccc2Br)[C@H]2CCCN2)c1
InChIInChI=1S/C19H22BrN3O/c1-13-6-4-7-14(12-13)18(17-10-5-11-21-17)23-19(24)22-16-9-3-2-8-15(16)20/h2-4,6-9,12,17-18,21H,5,10-11H2,1H3,(H2,22,23,24)/t17-,18?/m1/s1
InChIKeyVZGAGYFISMTNHQ-QNSVNVJESA-N
XLogP4.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-(3-methylphenyl)-1-pyrrolidin-2-ylmethanamine
CID 116950968
(2S)-N-[(1R)-1-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81360819
(1R)-N-methyl-1-phenyl-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 132599012
N-methyl-1-(6-methylnaphthalen-2-yl)-1-pyrrolidin-2-ylmethanamine
CID 116950987
2-(3-methylphenyl)-2-piperidin-2-ylethanol
CID 162723258
N-(2-bromophenyl)-2-pyrrolidin-2-ylacetamide
CID 61371785
2-(1-acetylpiperidin-4-yl)-N-[(S)-(3-chlorophenyl)-pyrrolidin-2-ylmethyl]acetamide
CID 170580165
N-(2-bromophenyl)piperidine-2-carboxamide
CID 18071832
1-(2-bromophenyl)-3-[[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]methyl]urea
CID 10110806
(2S)-N-(2-bromo-4-methylphenyl)pyrrolidine-2-carboxamide
CID 22691461
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
1-(3-methylphenyl)-2-pyrrolidin-2-ylethanol
CID 79559902

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea (CID 90860197) is 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea is Cc1cccc(C(NC(=O)Nc2ccccc2Br)[C@H]2CCCN2)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea?
The InChIKey is VZGAGYFISMTNHQ-QNSVNVJESA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-13-6-4-7-14(12-13)18(17-10-5-11-21-17)23-19(24)22-16-9-3-2-8-15(16)20/h2-4,6-9,12,17-18,21H,5,10-11H2,1H3,(H2,22,23,24)/t17-,18?/m1/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea?
1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea has a molecular weight of 388.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3-methylphenyl)-[(2R)-pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 90860197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).