N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide

C25H34N4O2 — CID 54587372

IUPACN-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-25(2,3)20-9-11-21(12-10-20)26-24(31)29-16-6-15-28(17-18-29)23(30)19-7-13-22(14-8-19)27(4)5/h7-14H,6,15-18H2,1-5H3,(H,26,31)
InChIKeyVMCSEFNEMZGBGH-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.43
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide

N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide (PubChem CID 54587372) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide
PubChem CID54587372
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-25(2,3)20-9-11-21(12-10-20)26-24(31)29-16-6-15-28(17-18-29)23(30)19-7-13-22(14-8-19)27(4)5/h7-14H,6,15-18H2,1-5H3,(H,26,31)
InChIKeyVMCSEFNEMZGBGH-UHFFFAOYSA-N
XLogP4.43
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide (CID 54587372) is N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide is CN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is VMCSEFNEMZGBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-25(2,3)20-9-11-21(12-10-20)26-24(31)29-16-6-15-28(17-18-29)23(30)19-7-13-22(14-8-19)27(4)5/h7-14H,6,15-18H2,1-5H3,(H,26,31).
What are the key properties of N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide?
N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[4-(dimethylamino)benzoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54587372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).