N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide

C33H40N2O — CID 147705889

IUPACN-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(CN(C)C4CCCCC4)cc2)CCC3)cc1
InChIInChI=1S/C33H40N2O/c1-24-11-15-27(16-12-24)28-18-17-26-7-6-8-29(22-30(26)21-28)33(36)34-31-19-13-25(14-20-31)23-35(2)32-9-4-3-5-10-32/h11-21,29,32H,3-10,22-23H2,1-2H3,(H,34,36)
InChIKeyGTTQTSFFVUTTBG-UHFFFAOYSA-N
MW480.70 g/mol
LogP7.56
Rot. Bonds6

About N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide

N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide (PubChem CID 147705889) has the molecular formula C33H40N2O and a molecular weight of 480.70 g/mol. Its IUPAC name is N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide.

Molecular Properties

Compound NameN-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
PubChem CID147705889
Molecular FormulaC33H40N2O
Molecular Weight480.70 g/mol
Exact Mass480.31
IUPAC NameN-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(CN(C)C4CCCCC4)cc2)CCC3)cc1
InChIInChI=1S/C33H40N2O/c1-24-11-15-27(16-12-24)28-18-17-26-7-6-8-29(22-30(26)21-28)33(36)34-31-19-13-25(14-20-31)23-35(2)32-9-4-3-5-10-32/h11-21,29,32H,3-10,22-23H2,1-2H3,(H,34,36)
InChIKeyGTTQTSFFVUTTBG-UHFFFAOYSA-N
XLogP7.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide with MolForge

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Related Compounds

dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]azanium;oxane
CID 143078267
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
ethane;N-methyl-N-[(4-methylphenyl)methyl]cyclohexanamine
CID 143603209
N-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 34431377
3-amino-N-[4-[(dimethylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 63041991
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
N-[4-methyl-2-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]phenyl]cyclopentanecarboxamide
CID 131940308
N-[4-(bromomethyl)phenyl]cycloheptanecarboxamide
CID 113274667
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
N-[4-(methylaminomethyl)phenyl]cycloheptanecarboxamide
CID 106909905
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(aminomethyl)phenyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
The IUPAC name of N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide (CID 147705889) is N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide.
What is the SMILES notation for N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
The canonical SMILES for N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide is Cc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(CN(C)C4CCCCC4)cc2)CCC3)cc1.
What is the InChIKey of N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
The InChIKey is GTTQTSFFVUTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O/c1-24-11-15-27(16-12-24)28-18-17-26-7-6-8-29(22-30(26)21-28)33(36)34-31-19-13-25(14-20-31)23-35(2)32-9-4-3-5-10-32/h11-21,29,32H,3-10,22-23H2,1-2H3,(H,34,36).
What are the key properties of N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide?
N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide has a molecular weight of 480.70 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide is sourced from PubChem (CID 147705889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).