(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine

C19H27N5O — CID 91921011

IUPAC(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
SMILESCc1nc([C@H]2CCN(Cc3ccc4c(c3)CCO4)C[C@H]2N(C)C)n[nH]1
InChIInChI=1S/C19H27N5O/c1-13-20-19(22-21-13)16-6-8-24(12-17(16)23(2)3)11-14-4-5-18-15(10-14)7-9-25-18/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
InChIKeyNAPSIEFXMKPVKW-DLBZAZTESA-N
MW341.46 g/mol
LogP1.97
Rot. Bonds4

About (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine

(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine (PubChem CID 91921011) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
PubChem CID91921011
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
SMILESCc1nc([C@H]2CCN(Cc3ccc4c(c3)CCO4)C[C@H]2N(C)C)n[nH]1
InChIInChI=1S/C19H27N5O/c1-13-20-19(22-21-13)16-6-8-24(12-17(16)23(2)3)11-14-4-5-18-15(10-14)7-9-25-18/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
InChIKeyNAPSIEFXMKPVKW-DLBZAZTESA-N
XLogP1.97
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
CID 167762801
4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137198665
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
N-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240821
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-phenylmorpholine
CID 131900950
(2S)-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-fluorophenyl)methyl]morpholine
CID 29001171
(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324129
(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895506
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
CID 71928049

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
The IUPAC name of (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine (CID 91921011) is (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine.
What is the SMILES notation for (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
The canonical SMILES for (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine is Cc1nc([C@H]2CCN(Cc3ccc4c(c3)CCO4)C[C@H]2N(C)C)n[nH]1.
What is the InChIKey of (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
The InChIKey is NAPSIEFXMKPVKW-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N5O/c1-13-20-19(22-21-13)16-6-8-24(12-17(16)23(2)3)11-14-4-5-18-15(10-14)7-9-25-18/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine?
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine has a molecular weight of 341.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine is sourced from PubChem (CID 91921011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).