N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide

C27H31NO5 — CID 142702384

IUPACN-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide
SMILESC#CCOc1ccc(OCCNC(=O)C(CC#C)COc2ccc(CCC)cc2)cc1OC
InChIInChI=1S/C27H31NO5/c1-5-8-21-10-12-23(13-11-21)33-20-22(9-6-2)27(29)28-16-18-31-24-14-15-25(32-17-7-3)26(19-24)30-4/h2-3,10-15,19,22H,5,8-9,16-18,20H2,1,4H3,(H,28,29)
InChIKeyLMLSFAVKXCEDQC-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.87
Rot. Bonds14

About N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide

N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide (PubChem CID 142702384) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide
PubChem CID142702384
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC NameN-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide
SMILESC#CCOc1ccc(OCCNC(=O)C(CC#C)COc2ccc(CCC)cc2)cc1OC
InChIInChI=1S/C27H31NO5/c1-5-8-21-10-12-23(13-11-21)33-20-22(9-6-2)27(29)28-16-18-31-24-14-15-25(32-17-7-3)26(19-24)30-4/h2-3,10-15,19,22H,5,8-9,16-18,20H2,1,4H3,(H,28,29)
InChIKeyLMLSFAVKXCEDQC-UHFFFAOYSA-N
XLogP3.87
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-(4-propylphenyl)-2-prop-2-ynoxyacetamide
CID 142702272
3-(4-bromophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]propanamide
CID 142702302
(2S)-3-(4-ethylphenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258745
2-(4-bromophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]acetamide
CID 142702319
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
3-chloro-4-methoxy-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100563948
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-phenylmethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702303

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide?
The IUPAC name of N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide (CID 142702384) is N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide.
What is the SMILES notation for N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide?
The canonical SMILES for N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide is C#CCOc1ccc(OCCNC(=O)C(CC#C)COc2ccc(CCC)cc2)cc1OC.
What is the InChIKey of N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide?
The InChIKey is LMLSFAVKXCEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-5-8-21-10-12-23(13-11-21)33-20-22(9-6-2)27(29)28-16-18-31-24-14-15-25(32-17-7-3)26(19-24)30-4/h2-3,10-15,19,22H,5,8-9,16-18,20H2,1,4H3,(H,28,29).
What are the key properties of N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide?
N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide has a molecular weight of 449.55 g/mol, XLogP of 3.87, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-4-prop-2-ynoxyphenoxy)ethyl]-2-[(4-propylphenoxy)methyl]pent-4-ynamide is sourced from PubChem (CID 142702384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).