1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C18H27N6O3+ — CID 7391655

IUPAC1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOCCn1nnnc1[C@@H](c1ccccc1OC)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C18H26N6O3/c1-26-12-11-24-18(20-21-22-24)16(14-5-3-4-6-15(14)27-2)23-9-7-13(8-10-23)17(19)25/h3-6,13,16H,7-12H2,1-2H3,(H2,19,25)/p+1/t16-/m1/s1
InChIKeySRDHAVLGODPEHO-MRXNPFEDSA-O
MW375.45 g/mol
LogP-0.80
Rot. Bonds8

About 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7391655) has the molecular formula C18H27N6O3+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7391655
Molecular FormulaC18H27N6O3+
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Name1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCOCCn1nnnc1[C@@H](c1ccccc1OC)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C18H26N6O3/c1-26-12-11-24-18(20-21-22-24)16(14-5-3-4-6-15(14)27-2)23-9-7-13(8-10-23)17(19)25/h3-6,13,16H,7-12H2,1-2H3,(H2,19,25)/p+1/t16-/m1/s1
InChIKeySRDHAVLGODPEHO-MRXNPFEDSA-O
XLogP-0.80
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391651
1-[(R)-(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6986067
1-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 7391700
1-[(R)-(2-fluorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7397446
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705
1-cyclopentyl-4-[(S)-(2,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7391665
1-[(R)-(2-methoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397256
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1,4-diium
CID 7391551
1-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397433
1-[(R)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986113
1-[(S)-(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986114

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7391655) is 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is COCCn1nnnc1[C@@H](c1ccccc1OC)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is SRDHAVLGODPEHO-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H26N6O3/c1-26-12-11-24-18(20-21-22-24)16(14-5-3-4-6-15(14)27-2)23-9-7-13(8-10-23)17(19)25/h3-6,13,16H,7-12H2,1-2H3,(H2,19,25)/p+1/t16-/m1/s1.
What are the key properties of 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7391655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).