N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide

C16H22N4O2 — CID 86812984

IUPACN-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(CC1CCCCO1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H22N4O2/c1-2-8-20(11-13-5-3-4-9-22-13)16(21)12-6-7-14-15(10-12)18-19-17-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,17,18,19)
InChIKeyYPWIHQQGURKMRI-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.38
Rot. Bonds5

About N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide

N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide (PubChem CID 86812984) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide
PubChem CID86812984
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(CC1CCCCO1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H22N4O2/c1-2-8-20(11-13-5-3-4-9-22-13)16(21)12-6-7-14-15(10-12)18-19-17-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,17,18,19)
InChIKeyYPWIHQQGURKMRI-UHFFFAOYSA-N
XLogP2.38
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1H-pyridine-4-carboxamide
CID 86285769
2-methyl-6-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-propyl-1H-pyridine-4-carboxamide
CID 99977630
N-[[(2S)-oxolan-2-yl]methyl]-N-propyl-4-pyrrol-1-ylbenzamide
CID 95211562
2,4-dimethoxy-N-(oxan-2-ylmethyl)-N-propylbenzamide
CID 56803297
N-methyl-N-(oxolan-2-ylmethyl)-2,1,3-benzoxadiazole-5-carboxamide
CID 25104174
3-chloro-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 7351365
2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805228
2-bromo-5-nitro-N-[[(2R)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805229
N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
3-(2,4-dimethoxyphenyl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688480
N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-2-ylmethyl)benzamide
CID 46985309
2-methyl-N-[[(2S)-oxan-2-yl]methyl]-N-propyl-5-sulfamoylfuran-3-carboxamide
CID 129358518

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide (CID 86812984) is N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide is CCCN(CC1CCCCO1)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide?
The InChIKey is YPWIHQQGURKMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-8-20(11-13-5-3-4-9-22-13)16(21)12-6-7-14-15(10-12)18-19-17-14/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,17,18,19).
What are the key properties of N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide?
N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-N-propyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 86812984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).