N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide

C26H26N2O — CID 19004221

IUPACN-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide
SMILESO=C(CCC1=CCCc2ccccc21)NC(C1=CNC=CC=C1)c1ccccc1
InChIInChI=1S/C26H26N2O/c29-25(17-16-21-14-8-13-20-9-4-5-15-24(20)21)28-26(22-10-2-1-3-11-22)23-12-6-7-18-27-19-23/h1-7,9-12,14-15,18-19,26-27H,8,13,16-17H2,(H,28,29)
InChIKeyWLRVTHZJHHKMSG-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.21
Rot. Bonds6

About N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide

N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide (PubChem CID 19004221) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound NameN-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide
PubChem CID19004221
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC NameN-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide
SMILESO=C(CCC1=CCCc2ccccc21)NC(C1=CNC=CC=C1)c1ccccc1
InChIInChI=1S/C26H26N2O/c29-25(17-16-21-14-8-13-20-9-4-5-15-24(20)21)28-26(22-10-2-1-3-11-22)23-12-6-7-18-27-19-23/h1-7,9-12,14-15,18-19,26-27H,8,13,16-17H2,(H,28,29)
InChIKeyWLRVTHZJHHKMSG-UHFFFAOYSA-N
XLogP5.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide?
The IUPAC name of N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide (CID 19004221) is N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide.
What is the SMILES notation for N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide?
The canonical SMILES for N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide is O=C(CCC1=CCCc2ccccc21)NC(C1=CNC=CC=C1)c1ccccc1.
What is the InChIKey of N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide?
The InChIKey is WLRVTHZJHHKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c29-25(17-16-21-14-8-13-20-9-4-5-15-24(20)21)28-26(22-10-2-1-3-11-22)23-12-6-7-18-27-19-23/h1-7,9-12,14-15,18-19,26-27H,8,13,16-17H2,(H,28,29).
What are the key properties of N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide?
N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide has a molecular weight of 382.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-azepin-3-yl(phenyl)methyl]-3-(3,4-dihydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 19004221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).