1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide

C19H29N6O+ — CID 7391332

IUPAC1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C19H28N6O/c1-4-19(2,3)25-18(21-22-23-25)16(14-8-6-5-7-9-14)24-12-10-15(11-13-24)17(20)26/h5-9,15-16H,4,10-13H2,1-3H3,(H2,20,26)/p+1/t16-/m0/s1
InChIKeyJNNVKHUJSOXLLC-INIZCTEOSA-O
MW357.48 g/mol
LogP0.69
Rot. Bonds6

About 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide

1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide (PubChem CID 7391332) has the molecular formula C19H29N6O+ and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
PubChem CID7391332
Molecular FormulaC19H29N6O+
Molecular Weight357.48 g/mol
Exact Mass357.24
IUPAC Name1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C19H28N6O/c1-4-19(2,3)25-18(21-22-23-25)16(14-8-6-5-7-9-14)24-12-10-15(11-13-24)17(20)26/h5-9,15-16H,4,10-13H2,1-3H3,(H2,20,26)/p+1/t16-/m0/s1
InChIKeyJNNVKHUJSOXLLC-INIZCTEOSA-O
XLogP0.69
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidine-4-carboxamide
CID 1444441
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide
CID 6986026
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547
1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 6986215
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986022
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7391340

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide (CID 7391332) is 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide is CCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is JNNVKHUJSOXLLC-INIZCTEOSA-O. The full InChI is InChI=1S/C19H28N6O/c1-4-19(2,3)25-18(21-22-23-25)16(14-8-6-5-7-9-14)24-12-10-15(11-13-24)17(20)26/h5-9,15-16H,4,10-13H2,1-3H3,(H2,20,26)/p+1/t16-/m0/s1.
What are the key properties of 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide?
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7391332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).