4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide

C24H33ClN4O — CID 166881911

IUPAC4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
SMILESCCCCCc1cc(C#CC2(NC(=O)N3CCN(C4CNC4)CC3)CC2)ccc1Cl
InChIInChI=1S/C24H33ClN4O/c1-2-3-4-5-20-16-19(6-7-22(20)25)8-9-24(10-11-24)27-23(30)29-14-12-28(13-15-29)21-17-26-18-21/h6-7,16,21,26H,2-5,10-15,17-18H2,1H3,(H,27,30)
InChIKeyBIQMNGMTAONLIX-UHFFFAOYSA-N
MW429.01 g/mol
LogP3.26
Rot. Bonds6

About 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide

4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide (PubChem CID 166881911) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
PubChem CID166881911
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC Name4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
SMILESCCCCCc1cc(C#CC2(NC(=O)N3CCN(C4CNC4)CC3)CC2)ccc1Cl
InChIInChI=1S/C24H33ClN4O/c1-2-3-4-5-20-16-19(6-7-22(20)25)8-9-24(10-11-24)27-23(30)29-14-12-28(13-15-29)21-17-26-18-21/h6-7,16,21,26H,2-5,10-15,17-18H2,1H3,(H,27,30)
InChIKeyBIQMNGMTAONLIX-UHFFFAOYSA-N
XLogP3.26
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The IUPAC name of 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide (CID 166881911) is 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide is CCCCCc1cc(C#CC2(NC(=O)N3CCN(C4CNC4)CC3)CC2)ccc1Cl.
What is the InChIKey of 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The InChIKey is BIQMNGMTAONLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O/c1-2-3-4-5-20-16-19(6-7-22(20)25)8-9-24(10-11-24)27-23(30)29-14-12-28(13-15-29)21-17-26-18-21/h6-7,16,21,26H,2-5,10-15,17-18H2,1H3,(H,27,30).
What are the key properties of 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide has a molecular weight of 429.01 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 166881911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).