1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C23H29N6O3+ — CID 6986067

IUPAC1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1
InChIInChI=1S/C23H28N6O3/c1-31-18-8-9-19(20(14-18)32-2)21(28-12-10-17(11-13-28)22(24)30)23-25-26-27-29(23)15-16-6-4-3-5-7-16/h3-9,14,17,21H,10-13,15H2,1-2H3,(H2,24,30)/p+1/t21-/m1/s1
InChIKeyCRGIESYQWIPGCW-OAQYLSRUSA-O
MW437.52 g/mol
LogP0.61
Rot. Bonds8

About 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986067) has the molecular formula C23H29N6O3+ and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID6986067
Molecular FormulaC23H29N6O3+
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1
InChIInChI=1S/C23H28N6O3/c1-31-18-8-9-19(20(14-18)32-2)21(28-12-10-17(11-13-28)22(24)30)23-25-26-27-29(23)15-16-6-4-3-5-7-16/h3-9,14,17,21H,10-13,15H2,1-2H3,(H2,24,30)/p+1/t21-/m1/s1
InChIKeyCRGIESYQWIPGCW-OAQYLSRUSA-O
XLogP0.61
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7391655
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide
CID 7396697
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401
1-[(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3210027
1-[(S)-(2,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 1448570
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 6986067) is 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is COc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1.
What is the InChIKey of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is CRGIESYQWIPGCW-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H28N6O3/c1-31-18-8-9-19(20(14-18)32-2)21(28-12-10-17(11-13-28)22(24)30)23-25-26-27-29(23)15-16-6-4-3-5-7-16/h3-9,14,17,21H,10-13,15H2,1-2H3,(H2,24,30)/p+1/t21-/m1/s1.
What are the key properties of 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).