[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C16H31N3O2 — CID 107226614

IUPAC[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNCCC1CCCC(C(=O)N2CCCN(CCO)CC2)C1
InChIInChI=1S/C16H31N3O2/c17-6-5-14-3-1-4-15(13-14)16(21)19-8-2-7-18(9-10-19)11-12-20/h14-15,20H,1-13,17H2
InChIKeyJISYLJZWKZPDME-UHFFFAOYSA-N
MW297.44 g/mol
LogP0.67
Rot. Bonds5

About [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107226614) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107226614
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNCCC1CCCC(C(=O)N2CCCN(CCO)CC2)C1
InChIInChI=1S/C16H31N3O2/c17-6-5-14-3-1-4-15(13-14)16(21)19-8-2-7-18(9-10-19)11-12-20/h14-15,20H,1-13,17H2
InChIKeyJISYLJZWKZPDME-UHFFFAOYSA-N
XLogP0.67
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(3-aminocyclohexyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55134344
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
[3-(2-aminoethyl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 55115174
2-[1-[3-(2-aminoethyl)cyclohexanecarbonyl]piperidin-4-yl]acetamide
CID 62807118
[3-(aminomethyl)cyclohexyl]-(4-propylpiperazin-1-yl)methanone
CID 62808710
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
cyclopent-3-en-1-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 64766485
[3-(2-aminoethyl)cyclohexyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63161750
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 55204831

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107226614) is [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is NCCC1CCCC(C(=O)N2CCCN(CCO)CC2)C1.
What is the InChIKey of [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JISYLJZWKZPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c17-6-5-14-3-1-4-15(13-14)16(21)19-8-2-7-18(9-10-19)11-12-20/h14-15,20H,1-13,17H2.
What are the key properties of [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
[3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 297.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)cyclohexyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).