1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

C20H26ClN3O — CID 77091713

IUPAC1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C20H26ClN3O/c1-2-25-20-8-7-17(14-19(20)21)15-23-10-5-11-24(13-12-23)16-18-6-3-4-9-22-18/h3-4,6-9,14H,2,5,10-13,15-16H2,1H3
InChIKeyRRNQCGITAJOAJZ-UHFFFAOYSA-N
MW359.90 g/mol
LogP3.84
Rot. Bonds6

About 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (PubChem CID 77091713) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
PubChem CID77091713
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(Cc3ccccn3)CC2)cc1Cl
InChIInChI=1S/C20H26ClN3O/c1-2-25-20-8-7-17(14-19(20)21)15-23-10-5-11-24(13-12-23)16-18-6-3-4-9-22-18/h3-4,6-9,14H,2,5,10-13,15-16H2,1H3
InChIKeyRRNQCGITAJOAJZ-UHFFFAOYSA-N
XLogP3.84
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 131901461
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 131908217
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 23904287
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 17255125
2-[2-chloro-4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenoxy]acetamide
CID 131902059
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
1-[1-(2-chlorophenyl)ethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 134055122
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108333
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane (CID 77091713) is 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is CCOc1ccc(CN2CCCN(Cc3ccccn3)CC2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
The InChIKey is RRNQCGITAJOAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-2-25-20-8-7-17(14-19(20)21)15-23-10-5-11-24(13-12-23)16-18-6-3-4-9-22-18/h3-4,6-9,14H,2,5,10-13,15-16H2,1H3.
What are the key properties of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane?
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane has a molecular weight of 359.90 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 77091713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).