N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide

C29H32N2O2 — CID 3331137

IUPACN,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
SMILESCc1ccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)C(=O)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C29H32N2O2/c1-18(2)24-11-9-23(10-12-24)17-27(28(32)30-25-13-7-19(3)21(5)15-25)29(33)31-26-14-8-20(4)22(6)16-26/h7-18H,1-6H3,(H,30,32)(H,31,33)
InChIKeyDMNLTCSAELAUQU-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.70
Rot. Bonds6

About N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide

N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide (PubChem CID 3331137) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
PubChem CID3331137
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC NameN,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
SMILESCc1ccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)C(=O)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C29H32N2O2/c1-18(2)24-11-9-23(10-12-24)17-27(28(32)30-25-13-7-19(3)21(5)15-25)29(33)31-26-14-8-20(4)22(6)16-26/h7-18H,1-6H3,(H,30,32)(H,31,33)
InChIKeyDMNLTCSAELAUQU-UHFFFAOYSA-N
XLogP6.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
N-(3,4-dimethylphenyl)-N'-[(4-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4082454
N,N'-bis(2-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
CID 2445487
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
CID 686992
2-[(4-propan-2-ylphenyl)methylidene]-N,N'-dipyridin-2-ylpropanediamide
CID 11372587
(2E)-N-(1H-indol-5-yl)-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11420463
N'-butan-2-yl-N-(3,4-dimethylphenyl)oxamide
CID 3102423
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063
1-(3,4-dimethylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346481
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide?
The IUPAC name of N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide (CID 3331137) is N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide?
The canonical SMILES for N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide is Cc1ccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)C(=O)Nc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide?
The InChIKey is DMNLTCSAELAUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-18(2)24-11-9-23(10-12-24)17-27(28(32)30-25-13-7-19(3)21(5)15-25)29(33)31-26-14-8-20(4)22(6)16-26/h7-18H,1-6H3,(H,30,32)(H,31,33).
What are the key properties of N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide?
N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide has a molecular weight of 440.59 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide is sourced from PubChem (CID 3331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).