1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

C18H30N4O2 — CID 111462816

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C18H30N4O2/c1-14(2)17(23)8-9-19-18(24)20-15-6-4-5-7-16(15)22-12-10-21(3)11-13-22/h4-7,14,17,23H,8-13H2,1-3H3,(H2,19,20,24)
InChIKeyFBKDWBDNNRWONM-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.97
Rot. Bonds6

About 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 111462816) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID111462816
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C18H30N4O2/c1-14(2)17(23)8-9-19-18(24)20-15-6-4-5-7-16(15)22-12-10-21(3)11-13-22/h4-7,14,17,23H,8-13H2,1-3H3,(H2,19,20,24)
InChIKeyFBKDWBDNNRWONM-UHFFFAOYSA-N
XLogP1.97
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473354
1-(2-cyclopentyl-2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111425534
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 110907910
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenylurea
CID 41430695
1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
1-(2-morpholin-4-ylphenyl)-3-propylurea
CID 110755134
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504884
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111486854
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111630126
N-(3-hydroxy-4-methylpentyl)-N'-(2-methylphenyl)oxamide
CID 111490774

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (CID 111462816) is 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is CC(C)C(O)CCNC(=O)Nc1ccccc1N1CCN(C)CC1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is FBKDWBDNNRWONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-14(2)17(23)8-9-19-18(24)20-15-6-4-5-7-16(15)22-12-10-21(3)11-13-22/h4-7,14,17,23H,8-13H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 334.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 111462816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).