N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide

C18H17N5O3 — CID 31976685

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H17N5O3/c1-22(10-15-11-25-16-4-2-3-5-17(16)26-15)18(24)13-6-8-14(9-7-13)23-12-19-20-21-23/h2-9,12,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyMMHFZWILARHXRT-HNNXBMFYSA-N
MW351.37 g/mol
LogP1.57
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide (PubChem CID 31976685) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
PubChem CID31976685
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H17N5O3/c1-22(10-15-11-25-16-4-2-3-5-17(16)26-15)18(24)13-6-8-14(9-7-13)23-12-19-20-21-23/h2-9,12,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyMMHFZWILARHXRT-HNNXBMFYSA-N
XLogP1.57
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide with MolForge

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Related Compounds

Morpholin-4-yl-[2-(1-phenyltetrazol-5-yl)oxyphenyl]methanone
CID 1295214
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
4-{5-[2-(4-morpholinylcarbonyl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 1251073
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(tetrazol-1-yl)benzamide
CID 2999768
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979931
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 25162346
4-[[2-[4-(Tetrazol-1-yl)phenoxy]acetyl]amino]benzamide
CID 4844830
methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
CID 42362926
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-methoxy-4-tetrazol-1-yl-benzamide
CID 644785
N-(2-methoxyphenyl)-4-(1H-tetraazol-1-yl)benzamide
CID 777207
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(tetrazol-1-yl)benzamide
CID 40020037
2-Phenoxyethyl 4-(tetrazol-1-yl)benzoate
CID 2535487

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide (CID 31976685) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide?
The InChIKey is MMHFZWILARHXRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22(10-15-11-25-16-4-2-3-5-17(16)26-15)18(24)13-6-8-14(9-7-13)23-12-19-20-21-23/h2-9,12,15H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide has a molecular weight of 351.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 31976685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).