4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide

C18H29N3O2 — CID 75409309

IUPAC4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C18H29N3O2/c1-12(22)20-3-2-4-21(6-5-20)18(23)19-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17H,2-11H2,1H3,(H,19,23)
InChIKeyFSAJNHNLEDLVKT-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.07
Rot. Bonds1

About 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide

4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide (PubChem CID 75409309) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide
PubChem CID75409309
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C18H29N3O2/c1-12(22)20-3-2-4-21(6-5-20)18(23)19-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17H,2-11H2,1H3,(H,19,23)
InChIKeyFSAJNHNLEDLVKT-UHFFFAOYSA-N
XLogP2.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
CID 66883397
1-[4-(adamantane-2-carbonyl)piperazin-1-yl]ethanone
CID 4786894
1-(azetidin-1-yl)ethanone
CID 14061673
N-(2-adamantyl)-3-oxobutanamide
CID 879553
N,N'-bis(2-adamantyl)-2,2-dimethylpropanediamide
CID 8990556
N-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-1-carboxamide
CID 115641993
tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
2-(2-adamantylamino)-N-cyclopropylpropanamide
CID 78609315
N-(3-aminocyclobutyl)pyrrolidine-1-carboxamide
CID 79161437
5-(2-adamantylamino)-2,2-dimethylhex-5-en-3-one
CID 58129534
N-(2-adamantyl)-2-bromobutanamide
CID 62856671
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 55003133

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide (CID 75409309) is 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FSAJNHNLEDLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-12(22)20-3-2-4-21(6-5-20)18(23)19-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17H,2-11H2,1H3,(H,19,23).
What are the key properties of 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide?
4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-adamantyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75409309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).