N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide

C22H35N3O2 — CID 59143461

IUPACN-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H35N3O2/c1-21(2,3)16-19(26)24-12-7-13-25(15-14-24)20(27)23-18-10-8-17(9-11-18)22(4,5)6/h8-11H,7,12-16H2,1-6H3,(H,23,27)
InChIKeyQUYKUKANHDHSDT-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.49
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide

N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143461) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
PubChem CID59143461
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H35N3O2/c1-21(2,3)16-19(26)24-12-7-13-25(15-14-24)20(27)23-18-10-8-17(9-11-18)22(4,5)6/h8-11H,7,12-16H2,1-6H3,(H,23,27)
InChIKeyQUYKUKANHDHSDT-UHFFFAOYSA-N
XLogP4.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide (CID 59143461) is N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide is CC(C)(C)CC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QUYKUKANHDHSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-21(2,3)16-19(26)24-12-7-13-25(15-14-24)20(27)23-18-10-8-17(9-11-18)22(4,5)6/h8-11H,7,12-16H2,1-6H3,(H,23,27).
What are the key properties of N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).