1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea

C20H34N4O — CID 95594910

IUPAC1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)NC[C@H](C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H34N4O/c1-15(2)17-8-6-7-9-18(17)22-20(25)21-14-19(16(3)4)24-12-10-23(5)11-13-24/h6-9,15-16,19H,10-14H2,1-5H3,(H2,21,22,25)/t19-/m1/s1
InChIKeyZLGMEDRKQQOCTO-LJQANCHMSA-N
MW346.52 g/mol
LogP3.20
Rot. Bonds6

About 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea

1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 95594910) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea
PubChem CID95594910
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)NC[C@H](C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H34N4O/c1-15(2)17-8-6-7-9-18(17)22-20(25)21-14-19(16(3)4)24-12-10-23(5)11-13-24/h6-9,15-16,19H,10-14H2,1-5H3,(H2,21,22,25)/t19-/m1/s1
InChIKeyZLGMEDRKQQOCTO-LJQANCHMSA-N
XLogP3.20
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylphenyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 134040587
1-(4-methoxyphenyl)-3-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 30739567
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide
CID 86984968
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-(1-hydroxypropan-2-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110895658
1-cyclopropyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 55559318
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 110403103
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylcyclopropane-1-carboxamide
CID 86842455
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea
CID 110403158
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 112825323
(2R)-2-(azocan-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9460394

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea (CID 95594910) is 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=O)NC[C@H](C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is ZLGMEDRKQQOCTO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H34N4O/c1-15(2)17-8-6-7-9-18(17)22-20(25)21-14-19(16(3)4)24-12-10-23(5)11-13-24/h6-9,15-16,19H,10-14H2,1-5H3,(H2,21,22,25)/t19-/m1/s1.
What are the key properties of 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea?
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 346.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 95594910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).