[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate

C20H20ClNO2 — CID 70591220

IUPAC[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate
SMILESCCC#CC(=O)Oc1ccc(NCCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClNO2/c1-2-3-6-20(23)24-19-13-11-18(12-14-19)22-15-4-5-16-7-9-17(21)10-8-16/h7-14,22H,2,4-5,15H2,1H3
InChIKeyVRKOVDREHCVHJY-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.70
Rot. Bonds6

About [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate

[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate (PubChem CID 70591220) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate.

Molecular Properties

Compound Name[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate
PubChem CID70591220
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate
SMILESCCC#CC(=O)Oc1ccc(NCCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClNO2/c1-2-3-6-20(23)24-19-13-11-18(12-14-19)22-15-4-5-16-7-9-17(21)10-8-16/h7-14,22H,2,4-5,15H2,1H3
InChIKeyVRKOVDREHCVHJY-UHFFFAOYSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-[3-(4-methoxyphenyl)propyl]aniline
CID 69045313
methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
ethyl N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]carbamate
CID 112984125
N-[3-(4-chlorophenyl)propyl]hydroxylamine
CID 23199734
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]butanamide
CID 112984106
2-(4-chlorophenyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 50874755
1-[4-(4-chlorophenyl)butyl]-3-propylurea
CID 110357504
3-(4-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 109027936
N-[2-(4-chlorophenyl)ethyl]-4-phenoxyaniline
CID 54796770
phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate?
The IUPAC name of [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate (CID 70591220) is [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate.
What is the SMILES notation for [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate?
The canonical SMILES for [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate is CCC#CC(=O)Oc1ccc(NCCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate?
The InChIKey is VRKOVDREHCVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-2-3-6-20(23)24-19-13-11-18(12-14-19)22-15-4-5-16-7-9-17(21)10-8-16/h7-14,22H,2,4-5,15H2,1H3.
What are the key properties of [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate?
[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate has a molecular weight of 341.84 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate is sourced from PubChem (CID 70591220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).