1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea

C23H32N4O2 — CID 155969371

IUPAC1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESNC(CCNC(=O)NCC(c1cccc(O)c1)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C23H32N4O2/c24-20(15-18-7-2-1-3-8-18)11-12-25-23(29)26-17-22(27-13-4-5-14-27)19-9-6-10-21(28)16-19/h1-3,6-10,16,20,22,28H,4-5,11-15,17,24H2,(H2,25,26,29)
InChIKeyJMBIBNZUPQDQOG-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.79
Rot. Bonds9

About 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea

1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 155969371) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID155969371
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESNC(CCNC(=O)NCC(c1cccc(O)c1)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C23H32N4O2/c24-20(15-18-7-2-1-3-8-18)11-12-25-23(29)26-17-22(27-13-4-5-14-27)19-9-6-10-21(28)16-19/h1-3,6-10,16,20,22,28H,4-5,11-15,17,24H2,(H2,25,26,29)
InChIKeyJMBIBNZUPQDQOG-UHFFFAOYSA-N
XLogP2.79
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane
CID 159423751
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)urea
CID 60592399
3-[[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82045257
3-(2-amino-1-pyrrolidin-1-ylethyl)phenol
CID 16790598
(3-amino-4-phenylbutyl)carbamic acid
CID 68670324
1-[[3-(dimethylamino)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 60607590
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
CID 110354126
1-(2-hydroxypentyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 111337736
2-amino-2-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 119831373
1-[(4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 46555638
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 43063545

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea (CID 155969371) is 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea is NC(CCNC(=O)NCC(c1cccc(O)c1)N1CCCC1)Cc1ccccc1.
What is the InChIKey of 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is JMBIBNZUPQDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c24-20(15-18-7-2-1-3-8-18)11-12-25-23(29)26-17-22(27-13-4-5-14-27)19-9-6-10-21(28)16-19/h1-3,6-10,16,20,22,28H,4-5,11-15,17,24H2,(H2,25,26,29).
What are the key properties of 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 396.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 155969371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).