(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine

C19H30N2O3 — CID 70779156

IUPAC(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
SMILESCOc1cc2c(cc1CN1CCCC[C@H](N(C)C)C1)OCCCO2
InChIInChI=1S/C19H30N2O3/c1-20(2)16-7-4-5-8-21(14-16)13-15-11-18-19(12-17(15)22-3)24-10-6-9-23-18/h11-12,16H,4-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyGUEJDOLNJOCTAT-INIZCTEOSA-N
MW334.46 g/mol
LogP2.77
Rot. Bonds4

About (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine

(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine (PubChem CID 70779156) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine.

Molecular Properties

Compound Name(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
PubChem CID70779156
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
SMILESCOc1cc2c(cc1CN1CCCC[C@H](N(C)C)C1)OCCCO2
InChIInChI=1S/C19H30N2O3/c1-20(2)16-7-4-5-8-21(14-16)13-15-11-18-19(12-17(15)22-3)24-10-6-9-23-18/h11-12,16H,4-10,13-14H2,1-3H3/t16-/m0/s1
InChIKeyGUEJDOLNJOCTAT-INIZCTEOSA-N
XLogP2.77
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
1-[(4-amino-2-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107208478
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97115646
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
1-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 63899709
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 77092608
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035
5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 131925191
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 82983581
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95549429

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine?
The IUPAC name of (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine (CID 70779156) is (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine.
What is the SMILES notation for (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine?
The canonical SMILES for (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine is COc1cc2c(cc1CN1CCCC[C@H](N(C)C)C1)OCCCO2.
What is the InChIKey of (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine?
The InChIKey is GUEJDOLNJOCTAT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-20(2)16-7-4-5-8-21(14-16)13-15-11-18-19(12-17(15)22-3)24-10-6-9-23-18/h11-12,16H,4-10,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine?
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine has a molecular weight of 334.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine is sourced from PubChem (CID 70779156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).