N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide

C23H27N5O3 — CID 46969041

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
SMILESCc1nnnn1-c1ccc(CC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1
InChIInChI=1S/C23H27N5O3/c1-15(2)23(18-7-10-20-21(14-18)31-12-4-11-30-20)24-22(29)13-17-5-8-19(9-6-17)28-16(3)25-26-27-28/h5-10,14-15,23H,4,11-13H2,1-3H3,(H,24,29)
InChIKeyKITDMDRQXUXSCQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.19
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide (PubChem CID 46969041) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
PubChem CID46969041
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
SMILESCc1nnnn1-c1ccc(CC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1
InChIInChI=1S/C23H27N5O3/c1-15(2)23(18-7-10-20-21(14-18)31-12-4-11-30-20)24-22(29)13-17-5-8-19(9-6-17)28-16(3)25-26-27-28/h5-10,14-15,23H,4,11-13H2,1-3H3,(H,24,29)
InChIKeyKITDMDRQXUXSCQ-UHFFFAOYSA-N
XLogP3.19
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide
CID 46978390
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
CID 171667534
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18129322
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42886414
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
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-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide (CID 46969041) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide is Cc1nnnn1-c1ccc(CC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide?
The InChIKey is KITDMDRQXUXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(2)23(18-7-10-20-21(14-18)31-12-4-11-30-20)24-22(29)13-17-5-8-19(9-6-17)28-16(3)25-26-27-28/h5-10,14-15,23H,4,11-13H2,1-3H3,(H,24,29).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 46969041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).