(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone

C22H28N2O3 — CID 86815945

IUPAC(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone
SMILESCCOc1cccc(C(=O)N2CCN(c3ccccc3OC)CCC2C)c1
InChIInChI=1S/C22H28N2O3/c1-4-27-19-9-7-8-18(16-19)22(25)24-15-14-23(13-12-17(24)2)20-10-5-6-11-21(20)26-3/h5-11,16-17H,4,12-15H2,1-3H3
InChIKeyLJMJBPHSTPOIKD-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.83
Rot. Bonds5

About (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone

(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone (PubChem CID 86815945) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone
PubChem CID86815945
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone
SMILESCCOc1cccc(C(=O)N2CCN(c3ccccc3OC)CCC2C)c1
InChIInChI=1S/C22H28N2O3/c1-4-27-19-9-7-8-18(16-19)22(25)24-15-14-23(13-12-17(24)2)20-10-5-6-11-21(20)26-3/h5-11,16-17H,4,12-15H2,1-3H3
InChIKeyLJMJBPHSTPOIKD-UHFFFAOYSA-N
XLogP3.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249640
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 9415526
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1012341
(3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651084
(3R)-4-(3-bromobenzoyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322783
5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 95897591
5-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 95897590
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone (CID 86815945) is (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone is CCOc1cccc(C(=O)N2CCN(c3ccccc3OC)CCC2C)c1.
What is the InChIKey of (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone?
The InChIKey is LJMJBPHSTPOIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-27-19-9-7-8-18(16-19)22(25)24-15-14-23(13-12-17(24)2)20-10-5-6-11-21(20)26-3/h5-11,16-17H,4,12-15H2,1-3H3.
What are the key properties of (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone?
(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86815945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).