1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea

C23H32N2O3S — CID 121179330

IUPAC1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCC2(c3ccc(C(C)O)s3)CCCC2)cc1
InChIInChI=1S/C23H32N2O3S/c1-3-4-15-28-19-9-7-18(8-10-19)25-22(27)24-16-23(13-5-6-14-23)21-12-11-20(29-21)17(2)26/h7-12,17,26H,3-6,13-16H2,1-2H3,(H2,24,25,27)
InChIKeyXWBQJSVIGNLZFP-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.61
Rot. Bonds9

About 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea

1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea (PubChem CID 121179330) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
PubChem CID121179330
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
SMILESCCCCOc1ccc(NC(=O)NCC2(c3ccc(C(C)O)s3)CCCC2)cc1
InChIInChI=1S/C23H32N2O3S/c1-3-4-15-28-19-9-7-18(8-10-19)25-22(27)24-16-23(13-5-6-14-23)21-12-11-20(29-21)17(2)26/h7-12,17,26H,3-6,13-16H2,1-2H3,(H2,24,25,27)
InChIKeyXWBQJSVIGNLZFP-UHFFFAOYSA-N
XLogP5.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-(4-methylphenyl)urea
CID 121179304
N-[[1-[5-[(1S)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 100720415
[1-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 100721399
2-(2,5-dioxopyrrolidin-1-yl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]acetamide
CID 91817474
2-fluoro-N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 100720519
4-(dimethylamino)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121178983
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]naphthalene-1-carboxamide
CID 121178997
2,4-dichloro-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121179034
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzamide
CID 121178991
4-(diethylsulfamoyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121179080
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 100721790

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea (CID 121179330) is 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea is CCCCOc1ccc(NC(=O)NCC2(c3ccc(C(C)O)s3)CCCC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
The InChIKey is XWBQJSVIGNLZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-3-4-15-28-19-9-7-18(8-10-19)25-22(27)24-16-23(13-5-6-14-23)21-12-11-20(29-21)17(2)26/h7-12,17,26H,3-6,13-16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea has a molecular weight of 416.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea is sourced from PubChem (CID 121179330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).