1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide

C20H31N6O2+ — CID 7396697

IUPAC1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(Cn2nnnc2[C@H](CC(C)C)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C20H30N6O2/c1-14(2)12-18(25-10-8-16(9-11-25)19(21)27)20-22-23-24-26(20)13-15-4-6-17(28-3)7-5-15/h4-7,14,16,18H,8-13H2,1-3H3,(H2,21,27)/p+1/t18-/m0/s1
InChIKeySALRKVJGTQZSOP-SFHVURJKSA-O
MW387.51 g/mol
LogP0.60
Rot. Bonds8

About 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide

1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide (PubChem CID 7396697) has the molecular formula C20H31N6O2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide
PubChem CID7396697
Molecular FormulaC20H31N6O2+
Molecular Weight387.51 g/mol
Exact Mass387.25
IUPAC Name1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide
SMILESCOc1ccc(Cn2nnnc2[C@H](CC(C)C)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C20H30N6O2/c1-14(2)12-18(25-10-8-16(9-11-25)19(21)27)20-22-23-24-26(20)13-15-4-6-17(28-3)7-5-15/h4-7,14,16,18H,8-13H2,1-3H3,(H2,21,27)/p+1/t18-/m0/s1
InChIKeySALRKVJGTQZSOP-SFHVURJKSA-O
XLogP0.60
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]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-[(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3210027
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(4-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3209990
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1446928
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperidin-1-ium-4-carboxamide
CID 6986026
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7396682
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide (CID 7396697) is 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide is COc1ccc(Cn2nnnc2[C@H](CC(C)C)[NH+]2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide?
The InChIKey is SALRKVJGTQZSOP-SFHVURJKSA-O. The full InChI is InChI=1S/C20H30N6O2/c1-14(2)12-18(25-10-8-16(9-11-25)19(21)27)20-22-23-24-26(20)13-15-4-6-17(28-3)7-5-15/h4-7,14,16,18H,8-13H2,1-3H3,(H2,21,27)/p+1/t18-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide?
1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3-methylbutyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7396697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).