N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

C22H35N3O2 — CID 134045311

IUPACN-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCCCCCC(C)NC(=O)CN1CCCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C22H35N3O2/c1-4-5-6-10-19(3)23-21(26)17-24-12-8-13-25(15-14-24)22(27)20-11-7-9-18(2)16-20/h7,9,11,16,19H,4-6,8,10,12-15,17H2,1-3H3,(H,23,26)
InChIKeyXEDOLRCEKFNPQX-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.23
Rot. Bonds8

About N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 134045311) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID134045311
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCCCCCC(C)NC(=O)CN1CCCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C22H35N3O2/c1-4-5-6-10-19(3)23-21(26)17-24-12-8-13-25(15-14-24)22(27)20-11-7-9-18(2)16-20/h7,9,11,16,19H,4-6,8,10,12-15,17H2,1-3H3,(H,23,26)
InChIKeyXEDOLRCEKFNPQX-UHFFFAOYSA-N
XLogP3.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
N-[(2R)-butan-2-yl]-2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetamide
CID 32665716
N-(1-cyclopropylpiperidin-4-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 128926637
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37104994
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78897984
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
N-butan-2-yl-2-[4-(3-cyanobenzoyl)piperazin-1-yl]acetamide
CID 134043760

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (CID 134045311) is N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is CCCCCC(C)NC(=O)CN1CCCN(C(=O)c2cccc(C)c2)CC1.
What is the InChIKey of N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is XEDOLRCEKFNPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-4-5-6-10-19(3)23-21(26)17-24-12-8-13-25(15-14-24)22(27)20-11-7-9-18(2)16-20/h7,9,11,16,19H,4-6,8,10,12-15,17H2,1-3H3,(H,23,26).
What are the key properties of N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 373.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 134045311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).