2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide

C23H22BrNO4 — CID 23446801

IUPAC2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H22BrNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
InChIKeyDZVNTJCVJKFEDS-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.52
Rot. Bonds10

About 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide

2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide (PubChem CID 23446801) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
PubChem CID23446801
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H22BrNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
InChIKeyDZVNTJCVJKFEDS-UHFFFAOYSA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-prop-2-ynoxyacetamide
CID 11292824
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412067
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide
CID 87905848
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-(4-propylphenyl)-2-prop-2-ynoxyacetamide
CID 142702272
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-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87498581
(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87499700

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide (CID 23446801) is 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide is C#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide?
The InChIKey is DZVNTJCVJKFEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26).
What are the key properties of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide?
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide has a molecular weight of 456.34 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide is sourced from PubChem (CID 23446801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).