1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C20H30N4O2 — CID 110429166

IUPAC1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C20H30N4O2/c1-15(2)16-7-6-8-17(13-16)20(3,4)22-19(26)21-14-18(25)24-11-9-23(5)10-12-24/h6-8,13H,1,9-12,14H2,2-5H3,(H2,21,22,26)
InChIKeyVXXAJCYOXMJMGZ-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.03
Rot. Bonds5

About 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 110429166) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID110429166
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C20H30N4O2/c1-15(2)16-7-6-8-17(13-16)20(3,4)22-19(26)21-14-18(25)24-11-9-23(5)10-12-24/h6-8,13H,1,9-12,14H2,2-5H3,(H2,21,22,26)
InChIKeyVXXAJCYOXMJMGZ-UHFFFAOYSA-N
XLogP2.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 110429166) is 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is VXXAJCYOXMJMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15(2)16-7-6-8-17(13-16)20(3,4)22-19(26)21-14-18(25)24-11-9-23(5)10-12-24/h6-8,13H,1,9-12,14H2,2-5H3,(H2,21,22,26).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 358.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 110429166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).