[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid

C26H42N2O4 — CID 66726661

IUPAC[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid
SMILESCCCCCCCCc1ccc2c(c1)CCN(CC1(NC(=O)O)COC(C)(C)OC1)CC2
InChIInChI=1S/C26H42N2O4/c1-4-5-6-7-8-9-10-21-11-12-22-13-15-28(16-14-23(22)17-21)18-26(27-24(29)30)19-31-25(2,3)32-20-26/h11-12,17,27H,4-10,13-16,18-20H2,1-3H3,(H,29,30)
InChIKeyMZICBKCDXYPFGH-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.78
Rot. Bonds10

About [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid

[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid (PubChem CID 66726661) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid
PubChem CID66726661
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid
SMILESCCCCCCCCc1ccc2c(c1)CCN(CC1(NC(=O)O)COC(C)(C)OC1)CC2
InChIInChI=1S/C26H42N2O4/c1-4-5-6-7-8-9-10-21-11-12-22-13-15-28(16-14-23(22)17-21)18-26(27-24(29)30)19-31-25(2,3)32-20-26/h11-12,17,27H,4-10,13-16,18-20H2,1-3H3,(H,29,30)
InChIKeyMZICBKCDXYPFGH-UHFFFAOYSA-N
XLogP4.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
CID 86661768
N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
CID 166719026
2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
CID 15519083
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
CID 152752539
2-amino-2-[(4-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol;2-amino-2-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]propane-1,3-diol
CID 161309843
N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
4-hexadecyl-2-methylbenzoic acid
CID 57019926
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
CID 56957415
N-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]octadecanamide
CID 129305066

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid?
The IUPAC name of [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid (CID 66726661) is [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid is CCCCCCCCc1ccc2c(c1)CCN(CC1(NC(=O)O)COC(C)(C)OC1)CC2.
What is the InChIKey of [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid?
The InChIKey is MZICBKCDXYPFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-4-5-6-7-8-9-10-21-11-12-22-13-15-28(16-14-23(22)17-21)18-26(27-24(29)30)19-31-25(2,3)32-20-26/h11-12,17,27H,4-10,13-16,18-20H2,1-3H3,(H,29,30).
What are the key properties of [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid?
[2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 446.63 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-[(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 66726661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).