1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone

C18H32N6O — CID 71984099

IUPAC1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCCN(C3CCCC3)CC2)n1C
InChIInChI=1S/C18H32N6O/c1-15-19-20-17(22(15)3)13-21(2)14-18(25)24-10-6-9-23(11-12-24)16-7-4-5-8-16/h16H,4-14H2,1-3H3
InChIKeyRHKWDVCEVBVVJS-UHFFFAOYSA-N
MW348.50 g/mol
LogP1.03
Rot. Bonds5

About 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone

1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone (PubChem CID 71984099) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
PubChem CID71984099
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCCN(C3CCCC3)CC2)n1C
InChIInChI=1S/C18H32N6O/c1-15-19-20-17(22(15)3)13-21(2)14-18(25)24-10-6-9-23(11-12-24)16-7-4-5-8-16/h16H,4-14H2,1-3H3
InChIKeyRHKWDVCEVBVVJS-UHFFFAOYSA-N
XLogP1.03
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1,4-diazepane
CID 70773595
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(4-methylazepan-1-yl)ethanone
CID 72127794
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone
CID 95932659
1-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetyl)azepane
CID 119071991
3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
CID 23382219
5,7-diethyl-3-methyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
CID 59872530
N-cyclopentyl-N-[2-(dimethylamino)ethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide
CID 25367628
1-[2-(Azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 46957667
N-(2-azepan-1-ylethyl)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-isopropyl-2-methylpropanamide
CID 46998110
(2R)-N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
CID 52399163
(2S)-N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
CID 52399165

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
The IUPAC name of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone (CID 71984099) is 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone is Cc1nnc(CN(C)CC(=O)N2CCCN(C3CCCC3)CC2)n1C.
What is the InChIKey of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
The InChIKey is RHKWDVCEVBVVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-15-19-20-17(22(15)3)13-21(2)14-18(25)24-10-6-9-23(11-12-24)16-7-4-5-8-16/h16H,4-14H2,1-3H3.
What are the key properties of 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone?
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone has a molecular weight of 348.50 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone is sourced from PubChem (CID 71984099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).