1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea

C20H31N3O3 — CID 126436449

IUPAC1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCCCN1CCC[C@H](CO)C1)N(Cc1cccc(O)c1)C1CC1
InChIInChI=1S/C20H31N3O3/c24-15-17-5-2-10-22(13-17)11-3-9-21-20(26)23(18-7-8-18)14-16-4-1-6-19(25)12-16/h1,4,6,12,17-18,24-25H,2-3,5,7-11,13-15H2,(H,21,26)/t17-/m0/s1
InChIKeyPVHXHYNOAQHSBY-KRWDZBQOSA-N
MW361.49 g/mol
LogP2.16
Rot. Bonds8

About 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea

1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea (PubChem CID 126436449) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea
PubChem CID126436449
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCCCN1CCC[C@H](CO)C1)N(Cc1cccc(O)c1)C1CC1
InChIInChI=1S/C20H31N3O3/c24-15-17-5-2-10-22(13-17)11-3-9-21-20(26)23(18-7-8-18)14-16-4-1-6-19(25)12-16/h1,4,6,12,17-18,24-25H,2-3,5,7-11,13-15H2,(H,21,26)/t17-/m0/s1
InChIKeyPVHXHYNOAQHSBY-KRWDZBQOSA-N
XLogP2.16
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.16
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-cyclopropyl-3-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1-(thiophen-3-ylmethyl)urea
CID 121496928
2-amino-5-hydroxy-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 131951666
2-(3-hydroxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 62992551
4-(3-fluorophenyl)-N-[3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 124754991
4-(3-fluorophenyl)-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 91841476
1-cyclopentyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-3-ylmethyl)urea
CID 122559774
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]benzamide
CID 64592060
2-bromo-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methylpropanamide
CID 114328289
2-[3-(hydroxymethyl)piperidin-1-yl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 111750191
2-hydroxy-5-[3-[3-(hydroxymethyl)piperidin-1-yl]propylsulfamoyl]benzoic acid
CID 131949145

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea (CID 126436449) is 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea is O=C(NCCCN1CCC[C@H](CO)C1)N(Cc1cccc(O)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea?
The InChIKey is PVHXHYNOAQHSBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O3/c24-15-17-5-2-10-22(13-17)11-3-9-21-20(26)23(18-7-8-18)14-16-4-1-6-19(25)12-16/h1,4,6,12,17-18,24-25H,2-3,5,7-11,13-15H2,(H,21,26)/t17-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea?
1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 361.49 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]propyl]-1-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 126436449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).