3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol

C18H29N3O — CID 70773726

IUPAC3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol
SMILESCc1ccccc1N1CCCN(CC2(O)CCCNC2)CC1
InChIInChI=1S/C18H29N3O/c1-16-6-2-3-7-17(16)21-11-5-10-20(12-13-21)15-18(22)8-4-9-19-14-18/h2-3,6-7,19,22H,4-5,8-15H2,1H3
InChIKeySECQKEZMQUOWDD-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.62
Rot. Bonds3

About 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol

3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol (PubChem CID 70773726) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol
PubChem CID70773726
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol
SMILESCc1ccccc1N1CCCN(CC2(O)CCCNC2)CC1
InChIInChI=1S/C18H29N3O/c1-16-6-2-3-7-17(16)21-11-5-10-20(12-13-21)15-18(22)8-4-9-19-14-18/h2-3,6-7,19,22H,4-5,8-15H2,1H3
InChIKeySECQKEZMQUOWDD-UHFFFAOYSA-N
XLogP1.62
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Mepp
CID 91965
{1-[2-(Aminomethyl)phenyl]piperidin-4-yl}methanol
CID 2764546
(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-(methylamino)propan-2-ol
CID 44422453
[2-(Piperazin-1-yl)phenyl]methanamine
CID 11041581
1-Piperazineethanol, alpha-anilinomethyl-4-tolyl-
CID 3056406
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 398707
2,3,4,5-Tetrahydro-1-methyl-1H-1,4-benzodiazepine
CID 21821952
(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-((111C)methylamino)propan-2-ol
CID 44422454
3-{[4-(2,5-Dimethylphenyl)piperazin-1-YL]methyl}pyrrolidin-3-OL
CID 70711954
3-({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}methyl)pyrrolidin-3-ol
CID 70719541
4,4-Dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
CID 90674277
1-Benzyl-4-(phenylamino)piperidine-4-methanol
CID 3017230

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol?
The IUPAC name of 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol (CID 70773726) is 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol?
The canonical SMILES for 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol is Cc1ccccc1N1CCCN(CC2(O)CCCNC2)CC1.
What is the InChIKey of 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol?
The InChIKey is SECQKEZMQUOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-16-6-2-3-7-17(16)21-11-5-10-20(12-13-21)15-18(22)8-4-9-19-14-18/h2-3,6-7,19,22H,4-5,8-15H2,1H3.
What are the key properties of 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol?
3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol has a molecular weight of 303.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 70773726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).