5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde

C24H28FN5O3 — CID 144936548

IUPAC5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde
SMILESCNc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(C)(C)C)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C17H23N5O2.C7H5FO/c1-17(2,3)9-19-15(23)13-14(21-10-20-13)16(24)22-12-7-5-11(18-4)6-8-12;8-7-3-1-6(5-9)2-4-7/h5-8,10,18H,9H2,1-4H3,(H,19,23)(H,20,21)(H,22,24);1-5H
InChIKeyJFQZMLRELUIPEZ-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.12
Rot. Bonds6

About 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde

5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde (PubChem CID 144936548) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde.

Molecular Properties

Compound Name5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde
PubChem CID144936548
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde
SMILESCNc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(C)(C)C)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C17H23N5O2.C7H5FO/c1-17(2,3)9-19-15(23)13-14(21-10-20-13)16(24)22-12-7-5-11(18-4)6-8-12;8-7-3-1-6(5-9)2-4-7/h5-8,10,18H,9H2,1-4H3,(H,19,23)(H,20,21)(H,22,24);1-5H
InChIKeyJFQZMLRELUIPEZ-UHFFFAOYSA-N
XLogP4.12
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-N-ethyl-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide
CID 144936571
5-N-(2,2-dimethylpropyl)-4-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 46264443
5-N-benzyl-4-N-(4-fluorophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736415
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-(2-methylpropyl)-1H-imidazole-4,5-dicarboxamide
CID 118419725
4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-(2-hydroxyethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419689
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625
tert-butyl 2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
CID 16746593
4-N,5-N-bis(4-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 22331411
4-N-[4-[(3-chloropyrazine-2-carbonyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 134232339
4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 118419463
4-N-[4-[(2,3-difluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 123706994

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde?
The IUPAC name of 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde (CID 144936548) is 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde.
What is the SMILES notation for 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde?
The canonical SMILES for 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde is CNc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(C)(C)C)cc1.O=Cc1ccc(F)cc1.
What is the InChIKey of 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde?
The InChIKey is JFQZMLRELUIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C7H5FO/c1-17(2,3)9-19-15(23)13-14(21-10-20-13)16(24)22-12-7-5-11(18-4)6-8-12;8-7-3-1-6(5-9)2-4-7/h5-8,10,18H,9H2,1-4H3,(H,19,23)(H,20,21)(H,22,24);1-5H.
What are the key properties of 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde?
5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde has a molecular weight of 453.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2-dimethylpropyl)-4-N-[4-(methylamino)phenyl]-1H-imidazole-4,5-dicarboxamide;4-fluorobenzaldehyde is sourced from PubChem (CID 144936548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).