2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C24H35N3O2 — CID 72691733

IUPAC2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)C=C(C)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H35N3O2/c1-3-5-25-22(28)17-26-6-4-7-27(9-8-26)23(29)10-18(2)24-14-19-11-20(15-24)13-21(12-19)16-24/h1,10,19-21H,4-9,11-17H2,2H3,(H,25,28)
InChIKeyPXAUZSAHQZCJDS-UHFFFAOYSA-N
MW397.56 g/mol
LogP2.43
Rot. Bonds5

About 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 72691733) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID72691733
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)C=C(C)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H35N3O2/c1-3-5-25-22(28)17-26-6-4-7-27(9-8-26)23(29)10-18(2)24-14-19-11-20(15-24)13-21(12-19)16-24/h1,10,19-21H,4-9,11-17H2,2H3,(H,25,28)
InChIKeyPXAUZSAHQZCJDS-UHFFFAOYSA-N
XLogP2.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
N,N-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-1-carboxamide
CID 37205891
2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 72691737
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-ynylacetamide
CID 30958664
N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 91651326
N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide
CID 96534401
3-(1-adamantyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-enamide
CID 154775476
N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 71876325
2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide
CID 78967379
1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
CID 60699723
N-methyl-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-4-carboxamide
CID 42542709

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 72691733) is 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(C(=O)C=C(C)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is PXAUZSAHQZCJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-3-5-25-22(28)17-26-6-4-7-27(9-8-26)23(29)10-18(2)24-14-19-11-20(15-24)13-21(12-19)16-24/h1,10,19-21H,4-9,11-17H2,2H3,(H,25,28).
What are the key properties of 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 397.56 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-adamantyl)but-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 72691733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).