1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea

C19H30N4O3 — CID 125439861

IUPAC1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
SMILESCN1CCN(CC2(CNC(=O)NC[C@@H](O)c3cccc(O)c3)CC2)CC1
InChIInChI=1S/C19H30N4O3/c1-22-7-9-23(10-8-22)14-19(5-6-19)13-21-18(26)20-12-17(25)15-3-2-4-16(24)11-15/h2-4,11,17,24-25H,5-10,12-14H2,1H3,(H2,20,21,26)/t17-/m1/s1
InChIKeyOVYCJRGZNXKBOK-QGZVFWFLSA-N
MW362.47 g/mol
LogP0.75
Rot. Bonds7

About 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea

1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea (PubChem CID 125439861) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
PubChem CID125439861
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
SMILESCN1CCN(CC2(CNC(=O)NC[C@@H](O)c3cccc(O)c3)CC2)CC1
InChIInChI=1S/C19H30N4O3/c1-22-7-9-23(10-8-22)14-19(5-6-19)13-21-18(26)20-12-17(25)15-3-2-4-16(24)11-15/h2-4,11,17,24-25H,5-10,12-14H2,1H3,(H2,20,21,26)/t17-/m1/s1
InChIKeyOVYCJRGZNXKBOK-QGZVFWFLSA-N
XLogP0.75
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea (CID 125439861) is 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea is CN1CCN(CC2(CNC(=O)NC[C@@H](O)c3cccc(O)c3)CC2)CC1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The InChIKey is OVYCJRGZNXKBOK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-22-7-9-23(10-8-22)14-19(5-6-19)13-21-18(26)20-12-17(25)15-3-2-4-16(24)11-15/h2-4,11,17,24-25H,5-10,12-14H2,1H3,(H2,20,21,26)/t17-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea has a molecular weight of 362.47 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea is sourced from PubChem (CID 125439861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).