N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide

C22H21N3O2 — CID 5078091

IUPACN'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
SMILESCc1ccc(C=NNC(=O)CCC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O2/c1-16-9-11-17(12-10-16)15-23-25-22(27)14-13-21(26)24-20-8-4-6-18-5-2-3-7-19(18)20/h2-12,15H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyMQCFXRMEKVGZFQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.02
Rot. Bonds6

About N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide

N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide (PubChem CID 5078091) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
PubChem CID5078091
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
SMILESCc1ccc(C=NNC(=O)CCC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O2/c1-16-9-11-17(12-10-16)15-23-25-22(27)14-13-21(26)24-20-8-4-6-18-5-2-3-7-19(18)20/h2-12,15H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyMQCFXRMEKVGZFQ-UHFFFAOYSA-N
XLogP4.02
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2-fluorophenyl)-N'-[(4-methylphenyl)methylideneamino]butanediamide
CID 3954724
N'-[(2-hydroxyphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
CID 5144173
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N-(2,5-dimethylphenyl)-N'-(naphthalen-2-ylmethylideneamino)butanediamide
CID 3297103
N-(2,4-dimethylphenyl)-N'-(naphthalen-2-ylmethylideneamino)butanediamide
CID 4037663
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
N-(2,5-dimethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3286150
N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6018291
N-(3-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 4537562
N'-[(3-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 5041906
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide?
The IUPAC name of N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide (CID 5078091) is N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide.
What is the SMILES notation for N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide?
The canonical SMILES for N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide is Cc1ccc(C=NNC(=O)CCC(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide?
The InChIKey is MQCFXRMEKVGZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16-9-11-17(12-10-16)15-23-25-22(27)14-13-21(26)24-20-8-4-6-18-5-2-3-7-19(18)20/h2-12,15H,13-14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide?
N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide has a molecular weight of 359.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide is sourced from PubChem (CID 5078091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).