N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide

C28H32N2O3 — CID 58851192

IUPACN-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide
SMILESCOc1cccc(C2(CNC(=O)c3ccccc3)CCCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C28H32N2O3/c1-32-24-13-8-12-23(20-24)28(21-29-27(31)22-10-4-3-5-11-22)16-9-18-30(19-17-28)25-14-6-7-15-26(25)33-2/h3-8,10-15,20H,9,16-19,21H2,1-2H3,(H,29,31)
InChIKeyUWUBGMJUIOHORC-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.06
Rot. Bonds7

About N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide

N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide (PubChem CID 58851192) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide
PubChem CID58851192
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide
SMILESCOc1cccc(C2(CNC(=O)c3ccccc3)CCCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C28H32N2O3/c1-32-24-13-8-12-23(20-24)28(21-29-27(31)22-10-4-3-5-11-22)16-9-18-30(19-17-28)25-14-6-7-15-26(25)33-2/h3-8,10-15,20H,9,16-19,21H2,1-2H3,(H,29,31)
InChIKeyUWUBGMJUIOHORC-UHFFFAOYSA-N
XLogP5.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide
CID 58851187
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(phenoxymethyl)piperidine
CID 23133870
N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]butan-1-amine
CID 90999520
sulfamoyl 2-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]acetate
CID 87741441
1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea
CID 44590614
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane
CID 58851195
N-ethyl-N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]ethanamine
CID 23133885
N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
CID 23161186
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 90664922
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 44590664
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[4-(3-fluorophenyl)-1-(2-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 44590623
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 23160979

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide?
The IUPAC name of N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide (CID 58851192) is N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide?
The canonical SMILES for N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide is COc1cccc(C2(CNC(=O)c3ccccc3)CCCN(c3ccccc3OC)CC2)c1.
What is the InChIKey of N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide?
The InChIKey is UWUBGMJUIOHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-32-24-13-8-12-23(20-24)28(21-29-27(31)22-10-4-3-5-11-22)16-9-18-30(19-17-28)25-14-6-7-15-26(25)33-2/h3-8,10-15,20H,9,16-19,21H2,1-2H3,(H,29,31).
What are the key properties of N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide?
N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide is sourced from PubChem (CID 58851192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).