(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide

C33H38N2O2 — CID 142820571

IUPAC(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCC3)cc1
InChIInChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-3-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2)32-17-19-37-20-18-32/h7-16,21-22,32H,3-6,17-20,23H2,1-2H3,(H,34,36)/b29-22+
InChIKeyIQGJWWBEXWSYJS-QUPMIFSKSA-N
MW494.68 g/mol
LogP7.02
Rot. Bonds6

About (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide

(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide (PubChem CID 142820571) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide.

Molecular Properties

Compound Name(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
PubChem CID142820571
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCC3)cc1
InChIInChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-3-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2)32-17-19-37-20-18-32/h7-16,21-22,32H,3-6,17-20,23H2,1-2H3,(H,34,36)/b29-22+
InChIKeyIQGJWWBEXWSYJS-QUPMIFSKSA-N
XLogP7.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 4-[6-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-8,9-dihydro-7H-benzo[7]annulen-3-yl]benzoate
CID 22616367
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472670
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
3-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 70024086
3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 70024092
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472525
1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009401
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide
CID 23158795
1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 57311235
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
CID 3009392

Frequently Asked Questions

What is the IUPAC name of (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide?
The IUPAC name of (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide (CID 142820571) is (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide.
What is the SMILES notation for (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide?
The canonical SMILES for (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide is Cc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCC3)cc1.
What is the InChIKey of (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide?
The InChIKey is IQGJWWBEXWSYJS-QUPMIFSKSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-3-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2)32-17-19-37-20-18-32/h7-16,21-22,32H,3-6,17-20,23H2,1-2H3,(H,34,36)/b29-22+.
What are the key properties of (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide?
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide is sourced from PubChem (CID 142820571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).