1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea

C15H18BrN3O — CID 148853205

IUPAC1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)C1=NC=CC1
InChIInChI=1S/C15H18BrN3O/c1-10(2)14(13-4-3-9-17-13)19-15(20)18-12-7-5-11(16)6-8-12/h3,5-10,14H,4H2,1-2H3,(H2,18,19,20)/t14-/m0/s1
InChIKeyOXVZQKJQJNGJSQ-AWEZNQCLSA-N
MW336.23 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea

1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea (PubChem CID 148853205) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea
PubChem CID148853205
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)C1=NC=CC1
InChIInChI=1S/C15H18BrN3O/c1-10(2)14(13-4-3-9-17-13)19-15(20)18-12-7-5-11(16)6-8-12/h3,5-10,14H,4H2,1-2H3,(H2,18,19,20)/t14-/m0/s1
InChIKeyOXVZQKJQJNGJSQ-AWEZNQCLSA-N
XLogP3.95
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
1-(4-bromophenyl)-3-[1-(dimethylamino)propan-2-yl]urea
CID 163286341
2-[2-[(1S)-1-[(4-bromophenyl)carbamoylamino]-2-methylpropyl]imidazol-1-yl]acetic acid
CID 118535058
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 26008081
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
1-[(1S)-2-methyl-1-phenylpropyl]-3-phenylurea
CID 27734199
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118
1-(4-bromophenyl)-3-(1-phenylpropyl)urea
CID 3395265
(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
CID 149241995
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
1-(4-bromophenyl)-3-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 98305304

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea (CID 148853205) is 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea is CC(C)[C@H](NC(=O)Nc1ccc(Br)cc1)C1=NC=CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea?
The InChIKey is OXVZQKJQJNGJSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10(2)14(13-4-3-9-17-13)19-15(20)18-12-7-5-11(16)6-8-12/h3,5-10,14H,4H2,1-2H3,(H2,18,19,20)/t14-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea?
1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea has a molecular weight of 336.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(1S)-2-methyl-1-(3H-pyrrol-2-yl)propyl]urea is sourced from PubChem (CID 148853205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).