N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide

C26H35N3O2 — CID 86938735

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
SMILESCCN(Cc1ccc(C(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1)C(C)C
InChIInChI=1S/C26H35N3O2/c1-4-28(20(2)3)18-21-11-13-23(14-12-21)26(31)27-16-7-10-25(30)29-17-15-22-8-5-6-9-24(22)19-29/h5-6,8-9,11-14,20H,4,7,10,15-19H2,1-3H3,(H,27,31)
InChIKeyZWDUNEYCQNGWOK-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.01
Rot. Bonds9

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide (PubChem CID 86938735) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
PubChem CID86938735
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
SMILESCCN(Cc1ccc(C(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1)C(C)C
InChIInChI=1S/C26H35N3O2/c1-4-28(20(2)3)18-21-11-13-23(14-12-21)26(31)27-16-7-10-25(30)29-17-15-22-8-5-6-9-24(22)19-29/h5-6,8-9,11-14,20H,4,7,10,15-19H2,1-3H3,(H,27,31)
InChIKeyZWDUNEYCQNGWOK-UHFFFAOYSA-N
XLogP4.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.01
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
3-[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167809401
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide (CID 86938735) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide is CCN(Cc1ccc(C(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1)C(C)C.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
The InChIKey is ZWDUNEYCQNGWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-4-28(20(2)3)18-21-11-13-23(14-12-21)26(31)27-16-7-10-25(30)29-17-15-22-8-5-6-9-24(22)19-29/h5-6,8-9,11-14,20H,4,7,10,15-19H2,1-3H3,(H,27,31).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide has a molecular weight of 421.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 86938735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).