N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride

C19H20ClN5O3 — CID 171667534

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
SMILESCc1nnnn1-c1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C19H19N5O3.ClH/c1-12(15-5-8-17-18(11-15)27-10-9-26-17)20-19(25)14-3-6-16(7-4-14)24-13(2)21-22-23-24;/h3-8,11-12H,9-10H2,1-2H3,(H,20,25);1H
InChIKeyPKJQVLVUHLPQBA-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.65
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride (PubChem CID 171667534) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
PubChem CID171667534
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride
SMILESCc1nnnn1-c1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C19H19N5O3.ClH/c1-12(15-5-8-17-18(11-15)27-10-9-26-17)20-19(25)14-3-6-16(7-4-14)24-13(2)21-22-23-24;/h3-8,11-12H,9-10H2,1-2H3,(H,20,25);1H
InChIKeyPKJQVLVUHLPQBA-UHFFFAOYSA-N
XLogP2.65
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide
CID 46978390
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 46969041
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51582804
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194112
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 41194109
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39911913

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride (CID 171667534) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride is Cc1nnnn1-c1ccc(C(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.Cl.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride?
The InChIKey is PKJQVLVUHLPQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3.ClH/c1-12(15-5-8-17-18(11-15)27-10-9-26-17)20-19(25)14-3-6-16(7-4-14)24-13(2)21-22-23-24;/h3-8,11-12H,9-10H2,1-2H3,(H,20,25);1H.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride has a molecular weight of 401.85 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 171667534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).