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

C27H28ClN3O — CID 44533200

IUPACN-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C27H27N3O.ClH/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);1H
InChIKeyZHCMNHKFUCHRSK-UHFFFAOYSA-N
MW445.99 g/mol
LogP5.22
Rot. Bonds7

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

N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride (PubChem CID 44533200) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride
PubChem CID44533200
Molecular FormulaC27H28ClN3O
Molecular Weight445.99 g/mol
Exact Mass445.19
IUPAC NameN-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIInChI=1S/C27H27N3O.ClH/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);1H
InChIKeyZHCMNHKFUCHRSK-UHFFFAOYSA-N
XLogP5.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.22
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

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AR-M1000390
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2-Naphthalenyl-1-piperidinylmethanone
CID 593461
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
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N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 35295787
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
Substituted Benzamide Derivative, 2
CID 44236114
VU0240382
CID 51346799
4-[(3-Acetyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10596575
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
3-cyano-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11249888

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride (CID 44533200) is N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is ZHCMNHKFUCHRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O.ClH/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);1H.
What are the key properties of N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride?
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 5.22, 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;hydrochloride is sourced from PubChem (CID 44533200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).