2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide

C22H35N7O — CID 25385090

IUPAC2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide
SMILESCC(C)N(C)Cc1nnnn1CC(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-14-20-10-7-12-28(15-20)13-11-19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,23,30)/t20-/m0/s1
InChIKeyZIBIZIJIPWTYHQ-FQEVSTJZSA-N
MW413.57 g/mol
LogP1.58
Rot. Bonds10

About 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide

2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide (PubChem CID 25385090) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide
PubChem CID25385090
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide
SMILESCC(C)N(C)Cc1nnnn1CC(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-14-20-10-7-12-28(15-20)13-11-19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,23,30)/t20-/m0/s1
InChIKeyZIBIZIJIPWTYHQ-FQEVSTJZSA-N
XLogP1.58
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide?
The IUPAC name of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide (CID 25385090) is 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide is CC(C)N(C)Cc1nnnn1CC(=O)NC[C@@H]1CCCN(CCc2ccccc2)C1.
What is the InChIKey of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide?
The InChIKey is ZIBIZIJIPWTYHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-14-20-10-7-12-28(15-20)13-11-19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,23,30)/t20-/m0/s1.
What are the key properties of 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide?
2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide has a molecular weight of 413.57 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 25385090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).