N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide

C22H21N3O3 — CID 4115333

IUPACN-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
SMILESCOc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O3/c1-15(13-21(26)23-19-9-5-6-10-20(19)28-2)24-25-22(27)18-12-11-16-7-3-4-8-17(16)14-18/h3-12,14H,13H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyONVRWDOGOFWUNT-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.98
Rot. Bonds6

About N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide

N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide (PubChem CID 4115333) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
PubChem CID4115333
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
SMILESCOc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H21N3O3/c1-15(13-21(26)23-19-9-5-6-10-20(19)28-2)24-25-22(27)18-12-11-16-7-3-4-8-17(16)14-18/h3-12,14H,13H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyONVRWDOGOFWUNT-UHFFFAOYSA-N
XLogP3.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3956236
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
N-(2-methoxyphenyl)-N'-[(E)-[4-oxo-4-(2-propan-2-ylanilino)butan-2-ylidene]amino]oxamide
CID 17385859
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]naphthalene-2-carboxamide
CID 124908769
N'-[[4-(5-chloro-2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyphenyl)oxamide
CID 3302269
N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3996338
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide?
The IUPAC name of N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide (CID 4115333) is N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide is COc1ccccc1NC(=O)CC(C)=NNC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide?
The InChIKey is ONVRWDOGOFWUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(13-21(26)23-19-9-5-6-10-20(19)28-2)24-25-22(27)18-12-11-16-7-3-4-8-17(16)14-18/h3-12,14H,13H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide?
N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide is sourced from PubChem (CID 4115333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).