2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C17H27N3O2 — CID 110008124

IUPAC2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(Cc2ccc(CO)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-18(2)17(22)13-20-9-3-8-19(10-11-20)12-15-4-6-16(14-21)7-5-15/h4-7,21H,3,8-14H2,1-2H3
InChIKeySOZYTPHPJVVGRP-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.77
Rot. Bonds5

About 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 110008124) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID110008124
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(Cc2ccc(CO)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-18(2)17(22)13-20-9-3-8-19(10-11-20)12-15-4-6-16(14-21)7-5-15/h4-7,21H,3,8-14H2,1-2H3
InChIKeySOZYTPHPJVVGRP-UHFFFAOYSA-N
XLogP0.77
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 70744337
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291
N,N-dimethyl-2-[4-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]acetamide
CID 77084809
N-ethyl-2-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 110007949
N,N-dimethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37105671
N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37107425
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
2-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110923804
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 9129867
2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 167766779
N,N-dimethyl-2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]acetamide;ethane
CID 142367549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 110008124) is 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(Cc2ccc(CO)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is SOZYTPHPJVVGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-18(2)17(22)13-20-9-3-8-19(10-11-20)12-15-4-6-16(14-21)7-5-15/h4-7,21H,3,8-14H2,1-2H3.
What are the key properties of 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 305.42 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 110008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).