N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide

C27H27N3O — CID 18797048

IUPACN-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
SMILESN#Cc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C27H27N3O/c28-19-21-8-9-24-14-17-30(20-26(24)18-21)16-5-4-15-29-27(31)25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-3,6-13,18H,4-5,14-17,20H2,(H,29,31)
InChIKeyKCSLTYZSEFENNW-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.79
Rot. Bonds7

About N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide

N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide (PubChem CID 18797048) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
PubChem CID18797048
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC NameN-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
SMILESN#Cc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C27H27N3O/c28-19-21-8-9-24-14-17-30(20-26(24)18-21)16-5-4-15-29-27(31)25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-3,6-13,18H,4-5,14-17,20H2,(H,29,31)
InChIKeyKCSLTYZSEFENNW-UHFFFAOYSA-N
XLogP4.79
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[7-(2-cyanophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-4-phenylbenzamide
CID 140995911
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
4-phenyl-N-(4-piperazin-1-ylbutyl)benzamide
CID 144947702
4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide
CID 18797016
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
4-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butylamino]-N,N-dimethyl-2,2-diphenylbutanamide
CID 164916952
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 22132504
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide (CID 18797048) is N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide is N#Cc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2.
What is the InChIKey of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide?
The InChIKey is KCSLTYZSEFENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c28-19-21-8-9-24-14-17-30(20-26(24)18-21)16-5-4-15-29-27(31)25-12-10-23(11-13-25)22-6-2-1-3-7-22/h1-3,6-13,18H,4-5,14-17,20H2,(H,29,31).
What are the key properties of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide?
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide has a molecular weight of 409.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide is sourced from PubChem (CID 18797048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).