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

C14H17N5O3 — CID 125165762

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
SMILESO=C(CCCn1cnnn1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H17N5O3/c20-14(6-3-7-19-10-16-17-18-19)15-8-11-9-21-12-4-1-2-5-13(12)22-11/h1-2,4-5,10-11H,3,6-9H2,(H,15,20)/t11-/m1/s1
InChIKeyFQABHNPADLEBNL-LLVKDONJSA-N
MW303.32 g/mol
LogP0.41
Rot. Bonds6

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide (PubChem CID 125165762) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
PubChem CID125165762
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
SMILESO=C(CCCn1cnnn1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H17N5O3/c20-14(6-3-7-19-10-16-17-18-19)15-8-11-9-21-12-4-1-2-5-13(12)22-11/h1-2,4-5,10-11H,3,6-9H2,(H,15,20)/t11-/m1/s1
InChIKeyFQABHNPADLEBNL-LLVKDONJSA-N
XLogP0.41
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(tetrazol-1-yl)butanamide
CID 118785590
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 118770034
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 61249529
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532725
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 47005048
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
CID 2453420
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide (CID 125165762) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide is O=C(CCCn1cnnn1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
The InChIKey is FQABHNPADLEBNL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-14(6-3-7-19-10-16-17-18-19)15-8-11-9-21-12-4-1-2-5-13(12)22-11/h1-2,4-5,10-11H,3,6-9H2,(H,15,20)/t11-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide has a molecular weight of 303.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide is sourced from PubChem (CID 125165762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).