1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea

C24H27N3O3 — CID 166183660

IUPAC1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NC(CO)CC(O)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C24H27N3O3/c1-17(18-7-9-19(10-8-18)20-11-13-25-14-12-20)26-24(30)27-22(16-28)15-23(29)21-5-3-2-4-6-21/h2-14,17,22-23,28-29H,15-16H2,1H3,(H2,26,27,30)
InChIKeyVLMDZWUUQUNHAS-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.59
Rot. Bonds8

About 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea

1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea (PubChem CID 166183660) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
PubChem CID166183660
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NC(CO)CC(O)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C24H27N3O3/c1-17(18-7-9-19(10-8-18)20-11-13-25-14-12-20)26-24(30)27-22(16-28)15-23(29)21-5-3-2-4-6-21/h2-14,17,22-23,28-29H,15-16H2,1H3,(H2,26,27,30)
InChIKeyVLMDZWUUQUNHAS-UHFFFAOYSA-N
XLogP3.59
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea with MolForge

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Related Compounds

1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97096200
2-(methylamino)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
CID 120704833
1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 111542837
1-(2-hydroxy-1-phenylethyl)-3-(4-pyridin-4-ylphenyl)urea
CID 56593240
3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
CID 139017053
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122004708
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
2-(2-chloro-4-phenylphenoxy)-N-(1-pyridin-4-ylethyl)acetamide
CID 24639231
1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-pyridin-4-ylurea
CID 95629506

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
The IUPAC name of 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea (CID 166183660) is 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea is CC(NC(=O)NC(CO)CC(O)c1ccccc1)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
The InChIKey is VLMDZWUUQUNHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(18-7-9-19(10-8-18)20-11-13-25-14-12-20)26-24(30)27-22(16-28)15-23(29)21-5-3-2-4-6-21/h2-14,17,22-23,28-29H,15-16H2,1H3,(H2,26,27,30).
What are the key properties of 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea?
1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea has a molecular weight of 405.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-4-phenylbutan-2-yl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea is sourced from PubChem (CID 166183660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).