2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide

C23H30N4O3 — CID 4209117

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
SMILESCCNC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCOC)c1
InChIInChI=1S/C23H30N4O3/c1-3-24-23(29)26-19-9-10-21(20(15-19)22(28)25-12-6-14-30-2)27-13-11-17-7-4-5-8-18(17)16-27/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyHUKLEKBTEGRLJE-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.16
Rot. Bonds8

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide (PubChem CID 4209117) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
PubChem CID4209117
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
SMILESCCNC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCOC)c1
InChIInChI=1S/C23H30N4O3/c1-3-24-23(29)26-19-9-10-21(20(15-19)22(28)25-12-6-14-30-2)27-13-11-17-7-4-5-8-18(17)16-27/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyHUKLEKBTEGRLJE-UHFFFAOYSA-N
XLogP3.16
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500205
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500201
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 3968454
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 3989327
5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide
CID 4042733
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide
CID 3400242
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
CID 4233840
5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 3608965
5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751472
5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3953573
5-[(2-ethylphenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 4990355
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064338

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide (CID 4209117) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide is CCNC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCOC)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide?
The InChIKey is HUKLEKBTEGRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-24-23(29)26-19-9-10-21(20(15-19)22(28)25-12-6-14-30-2)27-13-11-17-7-4-5-8-18(17)16-27/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide has a molecular weight of 410.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4209117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).