N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide

C21H22N4O2 — CID 136720944

IUPACN-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C\c2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C21H22N4O2/c1-14-7-8-17(11-15(14)2)24-20(26)9-10-21(27)25-23-13-16-12-22-19-6-4-3-5-18(16)19/h3-8,11-13,22H,9-10H2,1-2H3,(H,24,26)(H,25,27)/b23-13-
InChIKeyNYOMBVVPNKGQKR-QRVIBDJDSA-N
MW362.43 g/mol
LogP3.65
Rot. Bonds6

About N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide

N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide (PubChem CID 136720944) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
PubChem CID136720944
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C\c2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C21H22N4O2/c1-14-7-8-17(11-15(14)2)24-20(26)9-10-21(27)25-23-13-16-12-22-19-6-4-3-5-18(16)19/h3-8,11-13,22H,9-10H2,1-2H3,(H,24,26)(H,25,27)/b23-13-
InChIKeyNYOMBVVPNKGQKR-QRVIBDJDSA-N
XLogP3.65
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
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-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-(4-chloro-2-methylphenyl)-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3915697
N'-(1H-indol-3-ylmethylideneamino)-N-(4-iodo-2-methylphenyl)butanediamide
CID 3864324
N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(4-methylphenyl)-4-oxobutanamide
CID 172933261
N-(3,4-dimethylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 4659144
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(pentanoylamino)benzamide
CID 135569761
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
N-(3-chloro-4-methylphenyl)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135684495
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-(3,4-dimethylphenyl)-2-[[5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135745445
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(pentanoylamino)benzamide
CID 135678489

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide (CID 136720944) is N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide is Cc1ccc(NC(=O)CCC(=O)N/N=C\c2c[nH]c3ccccc23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
The InChIKey is NYOMBVVPNKGQKR-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-7-8-17(11-15(14)2)24-20(26)9-10-21(27)25-23-13-16-12-22-19-6-4-3-5-18(16)19/h3-8,11-13,22H,9-10H2,1-2H3,(H,24,26)(H,25,27)/b23-13-.
What are the key properties of N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide?
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide has a molecular weight of 362.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide is sourced from PubChem (CID 136720944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).