2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C21H35N3O2 — CID 70744337

IUPAC2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(Cc2ccc(CCC(C)(C)O)cc2)CC1
InChIInChI=1S/C21H35N3O2/c1-21(2,26)11-10-18-6-8-19(9-7-18)16-23-12-5-13-24(15-14-23)17-20(25)22(3)4/h6-9,26H,5,10-17H2,1-4H3
InChIKeyRQZPVMOECGPNCX-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.99
Rot. Bonds7

About 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 70744337) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID70744337
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(Cc2ccc(CCC(C)(C)O)cc2)CC1
InChIInChI=1S/C21H35N3O2/c1-21(2,26)11-10-18-6-8-19(9-7-18)16-23-12-5-13-24(15-14-23)17-20(25)22(3)4/h6-9,26H,5,10-17H2,1-4H3
InChIKeyRQZPVMOECGPNCX-UHFFFAOYSA-N
XLogP1.99
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110008124
(2S)-4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide
CID 95862793
4-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70755812
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70773562
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 167766779
(3R)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidin-3-ol
CID 70761607
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291
[1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 70779312
4-[4-[[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70728906
N,N-dimethyl-2-[4-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]acetamide
CID 77084809
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-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 70744337) is 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(Cc2ccc(CCC(C)(C)O)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is RQZPVMOECGPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-21(2,26)11-10-18-6-8-19(9-7-18)16-23-12-5-13-24(15-14-23)17-20(25)22(3)4/h6-9,26H,5,10-17H2,1-4H3.
What are the key properties of 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 361.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 70744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).