N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide

C23H36N4O3+2 — CID 9131416

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1)c1cc2ccccc2o1
InChIInChI=1S/C23H34N4O3/c1-17(20-14-18-8-5-6-9-19(18)30-20)24-21(28)15-26-10-7-11-27(13-12-26)16-22(29)25-23(2,3)4/h5-6,8-9,14,17H,7,10-13,15-16H2,1-4H3,(H,24,28)(H,25,29)/p+2/t17-/m0/s1
InChIKeyKCUPIAXOZZPGRN-KRWDZBQOSA-P
MW416.57 g/mol
LogP-0.30
Rot. Bonds6

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide (PubChem CID 9131416) has the molecular formula C23H36N4O3+2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
PubChem CID9131416
Molecular FormulaC23H36N4O3+2
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1)c1cc2ccccc2o1
InChIInChI=1S/C23H34N4O3/c1-17(20-14-18-8-5-6-9-19(18)30-20)24-21(28)15-26-10-7-11-27(13-12-26)16-22(29)25-23(2,3)4/h5-6,8-9,14,17H,7,10-13,15-16H2,1-4H3,(H,24,28)(H,25,29)/p+2/t17-/m0/s1
InChIKeyKCUPIAXOZZPGRN-KRWDZBQOSA-P
XLogP-0.30
TPSA80.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide with MolForge

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Related Compounds

2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8680030
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetamide
CID 8768753
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773021
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]acetamide
CID 8794351
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46531576
N-[1-(1-benzofuran-2-yl)ethyl]-3-cyclohexylpropanamide
CID 18198408
N-[1-(1-benzofuran-2-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854523
2-[1-(1-benzofuran-2-yl)ethylamino]-N-tert-butylpropanamide
CID 115574060
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide (CID 9131416) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
The InChIKey is KCUPIAXOZZPGRN-KRWDZBQOSA-P. The full InChI is InChI=1S/C23H34N4O3/c1-17(20-14-18-8-5-6-9-19(18)30-20)24-21(28)15-26-10-7-11-27(13-12-26)16-22(29)25-23(2,3)4/h5-6,8-9,14,17H,7,10-13,15-16H2,1-4H3,(H,24,28)(H,25,29)/p+2/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide has a molecular weight of 416.57 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9131416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).