N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride

C33H35ClN2O2 — CID 22360188

IUPACN,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride
SMILESCl.O=C(CCNCCCC1(c2ccccc2)COCc2ccccc21)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O2.ClH/c36-32(35(29-16-6-2-7-17-29)30-18-8-3-9-19-30)21-24-34-23-12-22-33(28-14-4-1-5-15-28)26-37-25-27-13-10-11-20-31(27)33;/h1-11,13-20,34H,12,21-26H2;1H
InChIKeySDNURXSSLNGNQH-UHFFFAOYSA-N
MW527.11 g/mol
LogP7.05
Rot. Bonds10

About N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride

N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride (PubChem CID 22360188) has the molecular formula C33H35ClN2O2 and a molecular weight of 527.11 g/mol. Its IUPAC name is N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride.

Molecular Properties

Compound NameN,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride
PubChem CID22360188
Molecular FormulaC33H35ClN2O2
Molecular Weight527.11 g/mol
Exact Mass526.24
IUPAC NameN,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride
SMILESCl.O=C(CCNCCCC1(c2ccccc2)COCc2ccccc21)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N2O2.ClH/c36-32(35(29-16-6-2-7-17-29)30-18-8-3-9-19-30)21-24-34-23-12-22-33(28-14-4-1-5-15-28)26-37-25-27-13-10-11-20-31(27)33;/h1-11,13-20,34H,12,21-26H2;1H
InChIKeySDNURXSSLNGNQH-UHFFFAOYSA-N
XLogP7.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 57.05
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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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride?
The IUPAC name of N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride (CID 22360188) is N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride.
What is the SMILES notation for N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride?
The canonical SMILES for N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride is Cl.O=C(CCNCCCC1(c2ccccc2)COCc2ccccc21)N(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride?
The InChIKey is SDNURXSSLNGNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2.ClH/c36-32(35(29-16-6-2-7-17-29)30-18-8-3-9-19-30)21-24-34-23-12-22-33(28-14-4-1-5-15-28)26-37-25-27-13-10-11-20-31(27)33;/h1-11,13-20,34H,12,21-26H2;1H.
What are the key properties of N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride?
N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride has a molecular weight of 527.11 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propylamino]propanamide;hydrochloride is sourced from PubChem (CID 22360188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).