1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea

C17H36N4O2 — CID 110910079

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
SMILESCCC(O)(CC)CNC(=O)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C17H36N4O2/c1-6-17(23,7-2)13-19-16(22)18-12-15(14(3)4)21-10-8-20(5)9-11-21/h14-15,23H,6-13H2,1-5H3,(H2,18,19,22)
InChIKeyRJTCPSUYXALLAZ-UHFFFAOYSA-N
MW328.50 g/mol
LogP1.11
Rot. Bonds8

About 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea

1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 110910079) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID110910079
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
SMILESCCC(O)(CC)CNC(=O)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C17H36N4O2/c1-6-17(23,7-2)13-19-16(22)18-12-15(14(3)4)21-10-8-20(5)9-11-21/h14-15,23H,6-13H2,1-5H3,(H2,18,19,22)
InChIKeyRJTCPSUYXALLAZ-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 79815067
1-(3-hydroxy-4-methylpentyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 111504437
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
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 110403103
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-(butan-2-ylamino)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]acetamide
CID 61240833
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 95570484
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)urea
CID 111505939
4-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 55204260

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (CID 110910079) is 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is CCC(O)(CC)CNC(=O)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is RJTCPSUYXALLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c1-6-17(23,7-2)13-19-16(22)18-12-15(14(3)4)21-10-8-20(5)9-11-21/h14-15,23H,6-13H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?
1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 328.50 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 110910079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).