N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide

C24H32N4O3 — CID 60569569

IUPACN-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H32N4O3/c1-3-17(2)26-23(30)19-8-10-21(11-9-19)27-24(31)25-14-22(29)16-28-13-12-18-6-4-5-7-20(18)15-28/h4-11,17,22,29H,3,12-16H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyRNNGPIORCBPOPL-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.76
Rot. Bonds8

About N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide

N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide (PubChem CID 60569569) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide
PubChem CID60569569
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H32N4O3/c1-3-17(2)26-23(30)19-8-10-21(11-9-19)27-24(31)25-14-22(29)16-28-13-12-18-6-4-5-7-20(18)15-28/h4-11,17,22,29H,3,12-16H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyRNNGPIORCBPOPL-UHFFFAOYSA-N
XLogP2.76
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136133
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136132
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 123451989
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 60586475
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide?
The IUPAC name of N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide (CID 60569569) is N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide is CCC(C)NC(=O)c1ccc(NC(=O)NCC(O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide?
The InChIKey is RNNGPIORCBPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-3-17(2)26-23(30)19-8-10-21(11-9-19)27-24(31)25-14-22(29)16-28-13-12-18-6-4-5-7-20(18)15-28/h4-11,17,22,29H,3,12-16H2,1-2H3,(H,26,30)(H2,25,27,31).
What are the key properties of N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide?
N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide has a molecular weight of 424.55 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide is sourced from PubChem (CID 60569569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).