(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

C18H23N3O3 — CID 99930753

IUPAC(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCOc1cc2c(cc1CN(C)[C@H](C)c1ccncn1)OCCCO2
InChIInChI=1S/C18H23N3O3/c1-13(15-5-6-19-12-20-15)21(2)11-14-9-17-18(10-16(14)22-3)24-8-4-7-23-17/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3/t13-/m1/s1
InChIKeyOQGCGYVDNICUJB-CYBMUJFWSA-N
MW329.40 g/mol
LogP2.84
Rot. Bonds5

About (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine (PubChem CID 99930753) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
PubChem CID99930753
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCOc1cc2c(cc1CN(C)[C@H](C)c1ccncn1)OCCCO2
InChIInChI=1S/C18H23N3O3/c1-13(15-5-6-19-12-20-15)21(2)11-14-9-17-18(10-16(14)22-3)24-8-4-7-23-17/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3/t13-/m1/s1
InChIKeyOQGCGYVDNICUJB-CYBMUJFWSA-N
XLogP2.84
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
CID 95122713
(1R)-N-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 99929013
(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 99943544
7-[[methyl(1-pyrimidin-4-ylethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 56711742
N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 45211946
(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
CID 99961717
(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 124756260
N-[[2-(furan-2-yl)phenyl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 77079818
(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine
CID 99930677
2-[1H-imidazol-2-ylmethyl-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]amino]ethanol
CID 135090272
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine
CID 46482680
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
CID 63990205

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The IUPAC name of (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine (CID 99930753) is (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The canonical SMILES for (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine is COc1cc2c(cc1CN(C)[C@H](C)c1ccncn1)OCCCO2.
What is the InChIKey of (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The InChIKey is OQGCGYVDNICUJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(15-5-6-19-12-20-15)21(2)11-14-9-17-18(10-16(14)22-3)24-8-4-7-23-17/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3/t13-/m1/s1.
What are the key properties of (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine has a molecular weight of 329.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 99930753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).