1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea

C23H29N3O3 — CID 51945907

IUPAC1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@@H](C)CCc1ccc(O)cc1
InChIInChI=1S/C23H29N3O3/c1-16-6-5-7-20(22(28)26-14-3-4-15-26)21(16)25-23(29)24-17(2)8-9-18-10-12-19(27)13-11-18/h5-7,10-13,17,27H,3-4,8-9,14-15H2,1-2H3,(H2,24,25,29)/t17-/m0/s1
InChIKeyHYNUQFLFBGDBOB-KRWDZBQOSA-N
MW395.50 g/mol
LogP4.08
Rot. Bonds6

About 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea

1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 51945907) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID51945907
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@@H](C)CCc1ccc(O)cc1
InChIInChI=1S/C23H29N3O3/c1-16-6-5-7-20(22(28)26-14-3-4-15-26)21(16)25-23(29)24-17(2)8-9-18-10-12-19(27)13-11-18/h5-7,10-13,17,27H,3-4,8-9,14-15H2,1-2H3,(H2,24,25,29)/t17-/m0/s1
InChIKeyHYNUQFLFBGDBOB-KRWDZBQOSA-N
XLogP4.08
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea with MolForge

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Related Compounds

N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 86980028
4-methyl-4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]pentanoic acid
CID 122075475
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945508
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 51943947
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55873797
1-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 55697344
1-[2-(1H-indol-3-yl)ethyl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697472
1-(2-tert-butylphenyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974121
4-[(4-methylphenyl)sulfonylmethyl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 112832711
3-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]-4-methylbenzamide
CID 168974018
2,5-dichloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55643315

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea (CID 51945907) is 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea is Cc1cccc(C(=O)N2CCCC2)c1NC(=O)N[C@@H](C)CCc1ccc(O)cc1.
What is the InChIKey of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is HYNUQFLFBGDBOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16-6-5-7-20(22(28)26-14-3-4-15-26)21(16)25-23(29)24-17(2)8-9-18-10-12-19(27)13-11-18/h5-7,10-13,17,27H,3-4,8-9,14-15H2,1-2H3,(H2,24,25,29)/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 395.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 51945907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).