2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide

C22H23N3O4 — CID 5014955

IUPAC2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide
SMILESC#CCOc1ccc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-4-13-29-20-11-7-18(8-12-20)15-23-25-22(27)16(2)24-21(26)14-17-5-9-19(28-3)10-6-17/h1,5-12,15-16H,13-14H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyDOUOLTMXDPLFBQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.90
Rot. Bonds9

About 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide

2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide (PubChem CID 5014955) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide
PubChem CID5014955
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide
SMILESC#CCOc1ccc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-4-13-29-20-11-7-18(8-12-20)15-23-25-22(27)16(2)24-21(26)14-17-5-9-19(28-3)10-6-17/h1,5-12,15-16H,13-14H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyDOUOLTMXDPLFBQ-UHFFFAOYSA-N
XLogP1.90
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3693405
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 3953884
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4575722
N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5233220
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4555556
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3636874
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3467471
N-[(2-ethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5213834
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2-propoxyphenyl)methylideneamino]propanamide
CID 4569895
N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4679761
(2R)-2-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 840626

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide (CID 5014955) is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide is C#CCOc1ccc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide?
The InChIKey is DOUOLTMXDPLFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-13-29-20-11-7-18(8-12-20)15-23-25-22(27)16(2)24-21(26)14-17-5-9-19(28-3)10-6-17/h1,5-12,15-16H,13-14H2,2-3H3,(H,24,26)(H,25,27).
What are the key properties of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide?
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide has a molecular weight of 393.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5014955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).