9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one

C18H28N2O2 — CID 110201510

IUPAC9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one
SMILESCc1cccc(CN2CCCC(CO)CCNC(=O)CC2)c1
InChIInChI=1S/C18H28N2O2/c1-15-4-2-5-17(12-15)13-20-10-3-6-16(14-21)7-9-19-18(22)8-11-20/h2,4-5,12,16,21H,3,6-11,13-14H2,1H3,(H,19,22)
InChIKeyATURNEWFVOAOKR-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.10
Rot. Bonds3

About 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one

9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201510) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one
PubChem CID110201510
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one
SMILESCc1cccc(CN2CCCC(CO)CCNC(=O)CC2)c1
InChIInChI=1S/C18H28N2O2/c1-15-4-2-5-17(12-15)13-20-10-3-6-16(14-21)7-9-19-18(22)8-11-20/h2,4-5,12,16,21H,3,6-11,13-14H2,1H3,(H,19,22)
InChIKeyATURNEWFVOAOKR-UHFFFAOYSA-N
XLogP2.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
CID 110201508
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201787
(3S)-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]piperidin-2-one
CID 25448686
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379737
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119832310

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one (CID 110201510) is 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one is Cc1cccc(CN2CCCC(CO)CCNC(=O)CC2)c1.
What is the InChIKey of 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one?
The InChIKey is ATURNEWFVOAOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15-4-2-5-17(12-15)13-20-10-3-6-16(14-21)7-9-19-18(22)8-11-20/h2,4-5,12,16,21H,3,6-11,13-14H2,1H3,(H,19,22).
What are the key properties of 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one?
9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one has a molecular weight of 304.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5-[(3-methylphenyl)methyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).