7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide

C33H36N2O — CID 70283006

IUPAC7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESCCC(C1=NCCCCC1)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3CC2)cc1
InChIInChI=1S/C33H36N2O/c1-3-31(32-7-5-4-6-20-34-32)26-16-18-30(19-17-26)35-33(36)28-15-13-25-12-14-27(21-29(25)22-28)24-10-8-23(2)9-11-24/h8-12,14,16-19,21-22,31H,3-7,13,15,20H2,1-2H3,(H,35,36)
InChIKeyDBJRDPNFCWPJMA-UHFFFAOYSA-N
MW476.66 g/mol
LogP8.14
Rot. Bonds6

About 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide

7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide (PubChem CID 70283006) has the molecular formula C33H36N2O and a molecular weight of 476.66 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
PubChem CID70283006
Molecular FormulaC33H36N2O
Molecular Weight476.66 g/mol
Exact Mass476.28
IUPAC Name7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
SMILESCCC(C1=NCCCCC1)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3CC2)cc1
InChIInChI=1S/C33H36N2O/c1-3-31(32-7-5-4-6-20-34-32)26-16-18-30(19-17-26)35-33(36)28-15-13-25-12-14-27(21-29(25)22-28)24-10-8-23(2)9-11-24/h8-12,14,16-19,21-22,31H,3-7,13,15,20H2,1-2H3,(H,35,36)
InChIKeyDBJRDPNFCWPJMA-UHFFFAOYSA-N
XLogP8.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
N-[4-(3-hydroxy-1-piperazin-1-ylpropyl)phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 18472191
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472546
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
CID 18472230
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]-tripropylazanium chloride
CID 69353759
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
CID 18472418
7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472667
N-[4-(morpholin-4-ylmethyl)phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 10788468
7-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472597
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide (CID 70283006) is 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide is CCC(C1=NCCCCC1)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3CC2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
The InChIKey is DBJRDPNFCWPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O/c1-3-31(32-7-5-4-6-20-34-32)26-16-18-30(19-17-26)35-33(36)28-15-13-25-12-14-27(21-29(25)22-28)24-10-8-23(2)9-11-24/h8-12,14,16-19,21-22,31H,3-7,13,15,20H2,1-2H3,(H,35,36).
What are the key properties of 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide?
7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide has a molecular weight of 476.66 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 70283006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).