N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide

C25H23N3O4 — CID 5040927

IUPACN-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESC#CCOc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1ccccc1OC
InChIInChI=1S/C25H23N3O4/c1-3-16-32-22-13-12-18-8-4-5-9-19(18)20(22)17-26-28-25(30)15-14-24(29)27-21-10-6-7-11-23(21)31-2/h1,4-13,17H,14-16H2,2H3,(H,27,29)(H,28,30)
InChIKeyBTCOHBALLFVPPM-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.73
Rot. Bonds9

About N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide

N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide (PubChem CID 5040927) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
PubChem CID5040927
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESC#CCOc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1ccccc1OC
InChIInChI=1S/C25H23N3O4/c1-3-16-32-22-13-12-18-8-4-5-9-19(18)20(22)17-26-28-25(30)15-14-24(29)27-21-10-6-7-11-23(21)31-2/h1,4-13,17H,14-16H2,2H3,(H,27,29)(H,28,30)
InChIKeyBTCOHBALLFVPPM-UHFFFAOYSA-N
XLogP3.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.73
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-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5021549
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 4612998
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3990640
N-(2,3-dimethylphenyl)-N'-[(2-ethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 4988186
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
2-hydroxy-4-methoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126397384
2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126178658
N-(2-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3911519
N-(2-methoxyphenyl)-N'-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]oxamide
CID 51061190
2-phenylmethoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 19657881
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]acetamide
CID 126371483

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
The IUPAC name of N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide (CID 5040927) is N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide is C#CCOc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1ccccc1OC.
What is the InChIKey of N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
The InChIKey is BTCOHBALLFVPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-16-32-22-13-12-18-8-4-5-9-19(18)20(22)17-26-28-25(30)15-14-24(29)27-21-10-6-7-11-23(21)31-2/h1,4-13,17H,14-16H2,2H3,(H,27,29)(H,28,30).
What are the key properties of N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide?
N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide has a molecular weight of 429.48 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide is sourced from PubChem (CID 5040927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).