2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C23H29N3O4 — CID 78820968

IUPAC2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN(CCC#N)Cc1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H29N3O4/c1-17(2)23(18-7-8-20-21(14-18)30-13-5-12-29-20)25-22(27)16-26(10-4-9-24)15-19-6-3-11-28-19/h3,6-8,11,14,17,23H,4-5,10,12-13,15-16H2,1-2H3,(H,25,27)
InChIKeyAFBQDOBKDXVVDU-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.67
Rot. Bonds9

About 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 78820968) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
PubChem CID78820968
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN(CCC#N)Cc1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H29N3O4/c1-17(2)23(18-7-8-20-21(14-18)30-13-5-12-29-20)25-22(27)16-26(10-4-9-24)15-19-6-3-11-28-19/h3,6-8,11,14,17,23H,4-5,10,12-13,15-16H2,1-2H3,(H,25,27)
InChIKeyAFBQDOBKDXVVDU-UHFFFAOYSA-N
XLogP3.67
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 78822968
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42886414
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41291575
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 86910979
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 51226355
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 17434804
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41217861
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 8897998
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 78822926

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 78820968) is 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CN(CCC#N)Cc1ccco1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The InChIKey is AFBQDOBKDXVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17(2)23(18-7-8-20-21(14-18)30-13-5-12-29-20)25-22(27)16-26(10-4-9-24)15-19-6-3-11-28-19/h3,6-8,11,14,17,23H,4-5,10,12-13,15-16H2,1-2H3,(H,25,27).
What are the key properties of 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 411.50 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 78820968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).