1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one

C16H23N5O2 — CID 167945745

IUPAC1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one
SMILESCN(CCCn1nnn(C2CCOCC2)c1=O)c1ccccc1
InChIInChI=1S/C16H23N5O2/c1-19(14-6-3-2-4-7-14)10-5-11-20-16(22)21(18-17-20)15-8-12-23-13-9-15/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyDNTRMKJDGCAWNK-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.32
Rot. Bonds6

About 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one

1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one (PubChem CID 167945745) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one
PubChem CID167945745
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one
SMILESCN(CCCn1nnn(C2CCOCC2)c1=O)c1ccccc1
InChIInChI=1S/C16H23N5O2/c1-19(14-6-3-2-4-7-14)10-5-11-20-16(22)21(18-17-20)15-8-12-23-13-9-15/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyDNTRMKJDGCAWNK-UHFFFAOYSA-N
XLogP1.32
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one (CID 167945745) is 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one is CN(CCCn1nnn(C2CCOCC2)c1=O)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one?
The InChIKey is DNTRMKJDGCAWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-19(14-6-3-2-4-7-14)10-5-11-20-16(22)21(18-17-20)15-8-12-23-13-9-15/h2-4,6-7,15H,5,8-13H2,1H3.
What are the key properties of 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one?
1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one has a molecular weight of 317.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-4-(oxan-4-yl)tetrazol-5-one is sourced from PubChem (CID 167945745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).