N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride

C22H29Cl2N7O2 — CID 18667231

IUPACN-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride
SMILESCOc1ccc(-n2nnnc2NC(C)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H27N7O2.2ClH/c1-15(30)25-22-26-27-28-29(22)18-10-11-20(31-2)17(13-18)14-24-19-9-6-12-23-21(19)16-7-4-3-5-8-16;;/h3-5,7-8,10-11,13,19,21,23-24H,6,9,12,14H2,1-2H3,(H,25,26,28,30);2*1H/t19-,21-;;/m0../s1
InChIKeyLQSYCABKISDSLJ-ANXDEKAJSA-N
MW494.43 g/mol
LogP3.06
Rot. Bonds7

About N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride

N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride (PubChem CID 18667231) has the molecular formula C22H29Cl2N7O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride
PubChem CID18667231
Molecular FormulaC22H29Cl2N7O2
Molecular Weight494.43 g/mol
Exact Mass493.18
IUPAC NameN-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride
SMILESCOc1ccc(-n2nnnc2NC(C)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H27N7O2.2ClH/c1-15(30)25-22-26-27-28-29(22)18-10-11-20(31-2)17(13-18)14-24-19-9-6-12-23-21(19)16-7-4-3-5-8-16;;/h3-5,7-8,10-11,13,19,21,23-24H,6,9,12,14H2,1-2H3,(H,25,26,28,30);2*1H/t19-,21-;;/m0../s1
InChIKeyLQSYCABKISDSLJ-ANXDEKAJSA-N
XLogP3.06
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride?
The IUPAC name of N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride (CID 18667231) is N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride is COc1ccc(-n2nnnc2NC(C)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride?
The InChIKey is LQSYCABKISDSLJ-ANXDEKAJSA-N. The full InChI is InChI=1S/C22H27N7O2.2ClH/c1-15(30)25-22-26-27-28-29(22)18-10-11-20(31-2)17(13-18)14-24-19-9-6-12-23-21(19)16-7-4-3-5-8-16;;/h3-5,7-8,10-11,13,19,21,23-24H,6,9,12,14H2,1-2H3,(H,25,26,28,30);2*1H/t19-,21-;;/m0../s1.
What are the key properties of N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride?
N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride has a molecular weight of 494.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]tetrazol-5-yl]acetamide;dihydrochloride is sourced from PubChem (CID 18667231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).