1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide

C22H29ClN6O2 — CID 26316540

IUPAC1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide
SMILESCN1CCN(C(=O)c2cn(CCCNC(=O)C3(c4ccc(Cl)cc4)CCC3)nn2)CC1
InChIInChI=1S/C22H29ClN6O2/c1-27-12-14-28(15-13-27)20(30)19-16-29(26-25-19)11-3-10-24-21(31)22(8-2-9-22)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,31)
InChIKeyZFOLPBSDSMUAGF-UHFFFAOYSA-N
MW444.97 g/mol
LogP1.95
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide (PubChem CID 26316540) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide
PubChem CID26316540
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide
SMILESCN1CCN(C(=O)c2cn(CCCNC(=O)C3(c4ccc(Cl)cc4)CCC3)nn2)CC1
InChIInChI=1S/C22H29ClN6O2/c1-27-12-14-28(15-13-27)20(30)19-16-29(26-25-19)11-3-10-24-21(31)22(8-2-9-22)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,31)
InChIKeyZFOLPBSDSMUAGF-UHFFFAOYSA-N
XLogP1.95
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
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CID 86985105
1-(4-methylsulfonylphenyl)-N-[3-(triazol-1-yl)propyl]cyclobutane-1-carboxamide
CID 91768534
1-(4-chlorophenyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]cyclopropane-1-carboxamide
CID 124754889
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CID 25306522
1-(3-chlorophenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 55714590
4-tert-butyl-N-[3-[4-(morpholine-4-carbonyl)triazol-1-yl]propyl]benzamide
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1-(4-chlorophenyl)-N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 154576822
1-(4-chlorophenyl)-N-ethylcyclohexane-1-carboxamide
CID 118534759
1-(4-chlorophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclopentane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide (CID 26316540) is 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide is CN1CCN(C(=O)c2cn(CCCNC(=O)C3(c4ccc(Cl)cc4)CCC3)nn2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide?
The InChIKey is ZFOLPBSDSMUAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-27-12-14-28(15-13-27)20(30)19-16-29(26-25-19)11-3-10-24-21(31)22(8-2-9-22)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,31).
What are the key properties of 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]propyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 26316540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).