1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea

C21H30N4O — CID 166313544

IUPAC1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
SMILESC#CCC(NC(=O)NCCc1ccc(N2CCN(C)CC2)cc1)C1CC1
InChIInChI=1S/C21H30N4O/c1-3-4-20(18-7-8-18)23-21(26)22-12-11-17-5-9-19(10-6-17)25-15-13-24(2)14-16-25/h1,5-6,9-10,18,20H,4,7-8,11-16H2,2H3,(H2,22,23,26)
InChIKeyMAOGKEYDAYGNQC-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.08
Rot. Bonds7

About 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea

1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea (PubChem CID 166313544) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
PubChem CID166313544
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea
SMILESC#CCC(NC(=O)NCCc1ccc(N2CCN(C)CC2)cc1)C1CC1
InChIInChI=1S/C21H30N4O/c1-3-4-20(18-7-8-18)23-21(26)22-12-11-17-5-9-19(10-6-17)25-15-13-24(2)14-16-25/h1,5-6,9-10,18,20H,4,7-8,11-16H2,2H3,(H2,22,23,26)
InChIKeyMAOGKEYDAYGNQC-UHFFFAOYSA-N
XLogP2.08
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889266
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide
CID 16891358
N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108948472
N-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113062524
3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]butanamide
CID 110404917

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea (CID 166313544) is 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea is C#CCC(NC(=O)NCCc1ccc(N2CCN(C)CC2)cc1)C1CC1.
What is the InChIKey of 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
The InChIKey is MAOGKEYDAYGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-4-20(18-7-8-18)23-21(26)22-12-11-17-5-9-19(10-6-17)25-15-13-24(2)14-16-25/h1,5-6,9-10,18,20H,4,7-8,11-16H2,2H3,(H2,22,23,26).
What are the key properties of 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea?
1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea has a molecular weight of 354.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylbut-3-ynyl)-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 166313544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).