1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

C19H32N4O2 — CID 111454454

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCC(CO)C(C)NC(=O)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H32N4O2/c1-16(15-24)17(2)21-19(25)20-9-6-10-22-11-13-23(14-12-22)18-7-4-3-5-8-18/h3-5,7-8,16-17,24H,6,9-15H2,1-2H3,(H2,20,21,25)
InChIKeyGKGZXQQHFMQJQI-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.51
Rot. Bonds8

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 111454454) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID111454454
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCC(CO)C(C)NC(=O)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H32N4O2/c1-16(15-24)17(2)21-19(25)20-9-6-10-22-11-13-23(14-12-22)18-7-4-3-5-8-18/h3-5,7-8,16-17,24H,6,9-15H2,1-2H3,(H2,20,21,25)
InChIKeyGKGZXQQHFMQJQI-UHFFFAOYSA-N
XLogP1.51
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.51
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-(4-hydroxy-3-methylbutan-2-yl)-3-[1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 111506661
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55638967
N-[3-oxo-3-[3-(4-phenylpiperazin-1-yl)propylamino]propyl]benzamide
CID 43071347
(2S)-2-amino-3,3-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 119902156
2-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 71910704
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22334724
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (CID 111454454) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is CC(CO)C(C)NC(=O)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is GKGZXQQHFMQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-16(15-24)17(2)21-19(25)20-9-6-10-22-11-13-23(14-12-22)18-7-4-3-5-8-18/h3-5,7-8,16-17,24H,6,9-15H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 348.49 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 111454454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).