N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide

C21H33N3O2 — CID 110813853

IUPACN-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C21H33N3O2/c1-6-8-22-21(26)24-10-7-9-23(11-12-24)20(25)14-19-17(4)15(2)13-16(3)18(19)5/h13H,6-12,14H2,1-5H3,(H,22,26)
InChIKeySTPDYXKRXSIVPJ-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.12
Rot. Bonds4

About N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide

N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110813853) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110813853
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C21H33N3O2/c1-6-8-22-21(26)24-10-7-9-23(11-12-24)20(25)14-19-17(4)15(2)13-16(3)18(19)5/h13H,6-12,14H2,1-5H3,(H,22,26)
InChIKeySTPDYXKRXSIVPJ-UHFFFAOYSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-propyl-4-[2-(2,4,5-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813895
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813893
1-(4-acetylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110768031
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813837
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
1-(4-propylsulfonylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110804913
4-(2-methoxy-4,5-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813465
4-butanoyl-N-propylpiperazine-1-carboxamide
CID 110810606
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110807831

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide (CID 110813853) is N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)Cc2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is STPDYXKRXSIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-6-8-22-21(26)24-10-7-9-23(11-12-24)20(25)14-19-17(4)15(2)13-16(3)18(19)5/h13H,6-12,14H2,1-5H3,(H,22,26).
What are the key properties of N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide?
N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).