2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide

C21H23ClN2O4 — CID 142702312

IUPAC2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOC(C(=O)NCCNc1ccc(OC)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-4-13-28-20(15-5-7-16(22)8-6-15)21(25)24-12-11-23-17-9-10-18(26-2)19(14-17)27-3/h1,5-10,14,20,23H,11-13H2,2-3H3,(H,24,25)
InChIKeyVUPXGVSLOBQKBL-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.28
Rot. Bonds10

About 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide

2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide (PubChem CID 142702312) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide
PubChem CID142702312
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOC(C(=O)NCCNc1ccc(OC)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-4-13-28-20(15-5-7-16(22)8-6-15)21(25)24-12-11-23-17-9-10-18(26-2)19(14-17)27-3/h1,5-10,14,20,23H,11-13H2,2-3H3,(H,24,25)
InChIKeyVUPXGVSLOBQKBL-UHFFFAOYSA-N
XLogP3.28
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702362
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
2-(4-chlorophenyl)-N-[(2R)-2-(3-methoxy-4-prop-2-ynoxyphenoxy)propyl]-2-prop-2-ynoxyacetamide
CID 142702321
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-phenylmethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702303
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide
CID 150618973
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-(4-propylphenyl)-2-prop-2-ynoxyacetamide
CID 142702272

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide (CID 142702312) is 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide is C#CCOC(C(=O)NCCNc1ccc(OC)c(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide?
The InChIKey is VUPXGVSLOBQKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-4-13-28-20(15-5-7-16(22)8-6-15)21(25)24-12-11-23-17-9-10-18(26-2)19(14-17)27-3/h1,5-10,14,20,23H,11-13H2,2-3H3,(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide?
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide has a molecular weight of 402.88 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide is sourced from PubChem (CID 142702312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).