N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide

C19H22Cl2N2O2 — CID 162491597

IUPACN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide
SMILESCCC(=O)NC1(C(=O)NC(C)C#Cc2ccc(Cl)c(Cl)c2)CCCC1
InChIInChI=1S/C19H22Cl2N2O2/c1-3-17(24)23-19(10-4-5-11-19)18(25)22-13(2)6-7-14-8-9-15(20)16(21)12-14/h8-9,12-13H,3-5,10-11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBBAUZTHBOOQOSY-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.69
Rot. Bonds4

About N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide (PubChem CID 162491597) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide
PubChem CID162491597
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide
SMILESCCC(=O)NC1(C(=O)NC(C)C#Cc2ccc(Cl)c(Cl)c2)CCCC1
InChIInChI=1S/C19H22Cl2N2O2/c1-3-17(24)23-19(10-4-5-11-19)18(25)22-13(2)6-7-14-8-9-15(20)16(21)12-14/h8-9,12-13H,3-5,10-11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBBAUZTHBOOQOSY-UHFFFAOYSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide (CID 162491597) is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide is CCC(=O)NC1(C(=O)NC(C)C#Cc2ccc(Cl)c(Cl)c2)CCCC1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide?
The InChIKey is BBAUZTHBOOQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-3-17(24)23-19(10-4-5-11-19)18(25)22-13(2)6-7-14-8-9-15(20)16(21)12-14/h8-9,12-13H,3-5,10-11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide?
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-1-(propanoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 162491597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).