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

C17H36N4O2 — CID 111504437

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
SMILESCC(C)C(O)CCNC(=O)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C17H36N4O2/c1-13(2)15(21-10-8-20(5)9-11-21)12-19-17(23)18-7-6-16(22)14(3)4/h13-16,22H,6-12H2,1-5H3,(H2,18,19,23)
InChIKeyHVHGUGMSFRGPCQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP0.96
Rot. Bonds8

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

1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 111504437) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID111504437
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
SMILESCC(C)C(O)CCNC(=O)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C17H36N4O2/c1-13(2)15(21-10-8-20(5)9-11-21)12-19-17(23)18-7-6-16(22)14(3)4/h13-16,22H,6-12H2,1-5H3,(H2,18,19,23)
InChIKeyHVHGUGMSFRGPCQ-UHFFFAOYSA-N
XLogP0.96
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 55559318
1-(1-hydroxypropan-2-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110895658
1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110910079
1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 95570492
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
CID 55049690
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclopropanecarboxamide
CID 60763644
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 110403103
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 95570484
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
2-(butan-2-ylamino)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]acetamide
CID 61240833
4-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 55204260
1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 111504648

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (CID 111504437) is 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is CC(C)C(O)CCNC(=O)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is HVHGUGMSFRGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c1-13(2)15(21-10-8-20(5)9-11-21)12-19-17(23)18-7-6-16(22)14(3)4/h13-16,22H,6-12H2,1-5H3,(H2,18,19,23).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 328.50 g/mol, XLogP of 0.96, 8 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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 111504437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).