N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

C31H36N4O2 — CID 6293224

IUPACN-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C31H36N4O2/c1-3-34(4-2)21-19-32-31(37)28-22-27(33-30(36)17-14-24-10-6-5-7-11-24)15-16-29(28)35-20-18-25-12-8-9-13-26(25)23-35/h5-17,22H,3-4,18-21,23H2,1-2H3,(H,32,37)(H,33,36)/b17-14+
InChIKeyPTFMYPJSRQCSGC-SAPNQHFASA-N
MW496.66 g/mol
LogP4.97
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide (PubChem CID 6293224) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
PubChem CID6293224
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC NameN-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C31H36N4O2/c1-3-34(4-2)21-19-32-31(37)28-22-27(33-30(36)17-14-24-10-6-5-7-11-24)15-16-29(28)35-20-18-25-12-8-9-13-26(25)23-35/h5-17,22H,3-4,18-21,23H2,1-2H3,(H,32,37)(H,33,36)/b17-14+
InChIKeyPTFMYPJSRQCSGC-SAPNQHFASA-N
XLogP4.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide
CID 3907627
N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 4286562
N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 42757196
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
CID 4209117
N-[2-(diethylamino)ethyl]-5-[(4-phenylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42756099
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064338
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
CID 3706920
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
CID 4233840
N-[2-(diethylamino)ethyl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756110
5-(cyclopropanecarbonylamino)-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42756085
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide (CID 6293224) is N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
The InChIKey is PTFMYPJSRQCSGC-SAPNQHFASA-N. The full InChI is InChI=1S/C31H36N4O2/c1-3-34(4-2)21-19-32-31(37)28-22-27(33-30(36)17-14-24-10-6-5-7-11-24)15-16-29(28)35-20-18-25-12-8-9-13-26(25)23-35/h5-17,22H,3-4,18-21,23H2,1-2H3,(H,32,37)(H,33,36)/b17-14+.
What are the key properties of N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?
N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide has a molecular weight of 496.66 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 6293224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).