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

C18H20BrN3O — CID 10292768

IUPAC1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea
SMILESCc1cccc(N2CC[C@H](NC(=O)Nc3ccccc3Br)C2)c1
InChIInChI=1S/C18H20BrN3O/c1-13-5-4-6-15(11-13)22-10-9-14(12-22)20-18(23)21-17-8-3-2-7-16(17)19/h2-8,11,14H,9-10,12H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyUCJCBLGJQBYFKW-AWEZNQCLSA-N
MW374.28 g/mol
LogP4.16
Rot. Bonds3

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

1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea (PubChem CID 10292768) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea
PubChem CID10292768
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea
SMILESCc1cccc(N2CC[C@H](NC(=O)Nc3ccccc3Br)C2)c1
InChIInChI=1S/C18H20BrN3O/c1-13-5-4-6-15(11-13)22-10-9-14(12-22)20-18(23)21-17-8-3-2-7-16(17)19/h2-8,11,14H,9-10,12H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyUCJCBLGJQBYFKW-AWEZNQCLSA-N
XLogP4.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Brorphine
CID 145975294
1-(2-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 9842609
1-(3-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 3498030
1-(4-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 3713930
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-methylphenyl)urea
CID 4996665
1-(2-bromophenyl)-3-[(3R)-1-(3-fluorophenyl)pyrrolidin-3-yl]urea
CID 10177660
1-(2-bromophenyl)-3-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]urea
CID 10199387
1-(2-bromophenyl)-3-[(3R)-1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]urea
CID 10222094
1-(2-bromophenyl)-3-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]urea
CID 10294155
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(2-Bromophenyl)-3-{2-[ethyl(phenyl)amino]ethyl}urea
CID 24768236

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea (CID 10292768) is 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea is Cc1cccc(N2CC[C@H](NC(=O)Nc3ccccc3Br)C2)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea?
The InChIKey is UCJCBLGJQBYFKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-13-5-4-6-15(11-13)22-10-9-14(12-22)20-18(23)21-17-8-3-2-7-16(17)19/h2-8,11,14H,9-10,12H2,1H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea?
1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea has a molecular weight of 374.28 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(3S)-1-(3-methylphenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 10292768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).