N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide

C20H28N6O — CID 125443356

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide
SMILESCCn1nc(-c2cccc(C(=O)N[C@H]3CN4CCC3CC4)c2)nc1N(C)C
InChIInChI=1S/C20H28N6O/c1-4-26-20(24(2)3)22-18(23-26)15-6-5-7-16(12-15)19(27)21-17-13-25-10-8-14(17)9-11-25/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,21,27)/t17-/m0/s1
InChIKeyZKTPHADCKFTVQJ-KRWDZBQOSA-N
MW368.49 g/mol
LogP1.86
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide (PubChem CID 125443356) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide
PubChem CID125443356
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide
SMILESCCn1nc(-c2cccc(C(=O)N[C@H]3CN4CCC3CC4)c2)nc1N(C)C
InChIInChI=1S/C20H28N6O/c1-4-26-20(24(2)3)22-18(23-26)15-6-5-7-16(12-15)19(27)21-17-13-25-10-8-14(17)9-11-25/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,21,27)/t17-/m0/s1
InChIKeyZKTPHADCKFTVQJ-KRWDZBQOSA-N
XLogP1.86
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide
CID 126426560
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156107
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-cyano-3-pyridinyl)benzamide
CID 125161692
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide (CID 125443356) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide is CCn1nc(-c2cccc(C(=O)N[C@H]3CN4CCC3CC4)c2)nc1N(C)C.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide?
The InChIKey is ZKTPHADCKFTVQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-26-20(24(2)3)22-18(23-26)15-6-5-7-16(12-15)19(27)21-17-13-25-10-8-14(17)9-11-25/h5-7,12,14,17H,4,8-11,13H2,1-3H3,(H,21,27)/t17-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 368.49 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 125443356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).