1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C14H17BrN2O3 — CID 111637055

IUPAC1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCOc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-20-13-7-11(4-5-12(13)15)17-14(19)16-10-3-2-9(6-10)8-18/h2-5,7,9-10,18H,6,8H2,1H3,(H2,16,17,19)/t9-,10+/m0/s1
InChIKeyNQOQQKWABRBGAV-VHSXEESVSA-N
MW341.21 g/mol
LogP2.52
Rot. Bonds4

About 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111637055) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111637055
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCOc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-20-13-7-11(4-5-12(13)15)17-14(19)16-10-3-2-9(6-10)8-18/h2-5,7,9-10,18H,6,8H2,1H3,(H2,16,17,19)/t9-,10+/m0/s1
InChIKeyNQOQQKWABRBGAV-VHSXEESVSA-N
XLogP2.52
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631374
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 111631319
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111631453
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea
CID 111637010
1-(4,6-dimethyl-2-pyridinyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75523326
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 82860446
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-methoxybenzamide
CID 111697126
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(3-methylpyrazol-1-yl)phenyl]urea
CID 75376315
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111636999
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71917851

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111637055) is 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is COc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is NQOQQKWABRBGAV-VHSXEESVSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-13-7-11(4-5-12(13)15)17-14(19)16-10-3-2-9(6-10)8-18/h2-5,7,9-10,18H,6,8H2,1H3,(H2,16,17,19)/t9-,10+/m0/s1.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 341.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111637055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).