7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

C30H32N2O4 — CID 143836364

IUPAC7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2cccc(OCCN4CCOCC4)c2)CCO3)cc1
InChIInChI=1S/C30H32N2O4/c1-22-5-7-23(8-6-22)24-9-10-29-26(19-24)20-25(11-15-36-29)30(33)31-27-3-2-4-28(21-27)35-18-14-32-12-16-34-17-13-32/h2-10,19-21H,11-18H2,1H3,(H,31,33)
InChIKeyJURRTIAXLUYAPD-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.18
Rot. Bonds7

About 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 143836364) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID143836364
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2cccc(OCCN4CCOCC4)c2)CCO3)cc1
InChIInChI=1S/C30H32N2O4/c1-22-5-7-23(8-6-22)24-9-10-29-26(19-24)20-25(11-15-36-29)30(33)31-27-3-2-4-28(21-27)35-18-14-32-12-16-34-17-13-32/h2-10,19-21H,11-18H2,1H3,(H,31,33)
InChIKeyJURRTIAXLUYAPD-UHFFFAOYSA-N
XLogP5.18
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-N-[3-(2-piperidin-1-ylethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 143836383
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
N-[3-(2-morpholin-4-ylethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 95851842
N-[3-[2-(diethylamino)ethoxy]phenyl]-3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 143836367
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
3-methyl-N-[3-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46969787
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063
1-methyl-2-[3-(2-morpholin-4-ylethoxy)phenyl]hydrazine
CID 123980826
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
3,3-dimethyl-N-[3-(3-morpholin-4-ylpropoxy)phenyl]butanamide
CID 25015202

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 143836364) is 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2cccc(OCCN4CCOCC4)c2)CCO3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is JURRTIAXLUYAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-22-5-7-23(8-6-22)24-9-10-29-26(19-24)20-25(11-15-36-29)30(33)31-27-3-2-4-28(21-27)35-18-14-32-12-16-34-17-13-32/h2-10,19-21H,11-18H2,1H3,(H,31,33).
What are the key properties of 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 143836364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).