1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane

C18H27ClN2O2 — CID 75526070

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESCOc1ccc(Cl)cc1CN1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-22-18-6-5-16(19)12-15(18)13-20-7-3-8-21(10-9-20)14-17-4-2-11-23-17/h5-6,12,17H,2-4,7-11,13-14H2,1H3
InChIKeyVVOZSTDFRFOXRA-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.04
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane

1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane (PubChem CID 75526070) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
PubChem CID75526070
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESCOc1ccc(Cl)cc1CN1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-22-18-6-5-16(19)12-15(18)13-20-7-3-8-21(10-9-20)14-17-4-2-11-23-17/h5-6,12,17H,2-4,7-11,13-14H2,1H3
InChIKeyVVOZSTDFRFOXRA-UHFFFAOYSA-N
XLogP3.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 63387973
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43646650
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94029080
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 119829620
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane (CID 75526070) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane is COc1ccc(Cl)cc1CN1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The InChIKey is VVOZSTDFRFOXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-22-18-6-5-16(19)12-15(18)13-20-7-3-8-21(10-9-20)14-17-4-2-11-23-17/h5-6,12,17H,2-4,7-11,13-14H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane?
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane has a molecular weight of 338.88 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 75526070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).