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

C16H18Cl2N2O — CID 139335601

IUPAC1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(N)CCCC1
InChIInChI=1S/C16H18Cl2N2O/c1-11(20-15(21)16(19)8-2-3-9-16)4-5-12-6-7-13(17)14(18)10-12/h6-7,10-11H,2-3,8-9,19H2,1H3,(H,20,21)
InChIKeyHMTBGJNIPSZUSI-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.12
Rot. Bonds2

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

1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide (PubChem CID 139335601) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide
PubChem CID139335601
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC Name1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(N)CCCC1
InChIInChI=1S/C16H18Cl2N2O/c1-11(20-15(21)16(19)8-2-3-9-16)4-5-12-6-7-13(17)14(18)10-12/h6-7,10-11H,2-3,8-9,19H2,1H3,(H,20,21)
InChIKeyHMTBGJNIPSZUSI-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide (CID 139335601) is 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide is CC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(N)CCCC1.
What is the InChIKey of 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide?
The InChIKey is HMTBGJNIPSZUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O/c1-11(20-15(21)16(19)8-2-3-9-16)4-5-12-6-7-13(17)14(18)10-12/h6-7,10-11H,2-3,8-9,19H2,1H3,(H,20,21).
What are the key properties of 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide?
1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide has a molecular weight of 325.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 139335601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).