N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide

C26H36N4O2 — CID 95772546

IUPACN-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](CN2CCc3ccccc3C2)C(C)(C)C)c1
InChIInChI=1S/C26H36N4O2/c1-6-24(31)27-21-12-11-18(2)22(15-21)28-25(32)29-23(26(3,4)5)17-30-14-13-19-9-7-8-10-20(19)16-30/h7-12,15,23H,6,13-14,16-17H2,1-5H3,(H,27,31)(H2,28,29,32)/t23-/m1/s1
InChIKeyIZJNHRHQZYKSBC-HSZRJFAPSA-N
MW436.60 g/mol
LogP4.94
Rot. Bonds6

About N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide

N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide (PubChem CID 95772546) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide
PubChem CID95772546
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC NameN-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](CN2CCc3ccccc3C2)C(C)(C)C)c1
InChIInChI=1S/C26H36N4O2/c1-6-24(31)27-21-12-11-18(2)22(15-21)28-25(32)29-23(26(3,4)5)17-30-14-13-19-9-7-8-10-20(19)16-30/h7-12,15,23H,6,13-14,16-17H2,1-5H3,(H,27,31)(H2,28,29,32)/t23-/m1/s1
InChIKeyIZJNHRHQZYKSBC-HSZRJFAPSA-N
XLogP4.94
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78886795
(2R)-2-amino-3,3-dimethyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 103928627
N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897194
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9248267
N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47039755
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
CID 51961727
N-[3-[[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]carbamoylamino]-4-methylphenyl]propanamide
CID 125176210
N-[3-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)carbamoylamino]-4-methylphenyl]propanamide
CID 118796036
2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 43700724
N-[3-[(2-hydroxyphenyl)methylamino]-4-methylphenyl]propanamide
CID 43677282
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428
2-methyl-2-(methylamino)-N-[2-methyl-5-(propanoylamino)phenyl]propanamide
CID 62836559

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide?
The IUPAC name of N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide (CID 95772546) is N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide.
What is the SMILES notation for N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide?
The canonical SMILES for N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide is CCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](CN2CCc3ccccc3C2)C(C)(C)C)c1.
What is the InChIKey of N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide?
The InChIKey is IZJNHRHQZYKSBC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-6-24(31)27-21-12-11-18(2)22(15-21)28-25(32)29-23(26(3,4)5)17-30-14-13-19-9-7-8-10-20(19)16-30/h7-12,15,23H,6,13-14,16-17H2,1-5H3,(H,27,31)(H2,28,29,32)/t23-/m1/s1.
What are the key properties of N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide?
N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide has a molecular weight of 436.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-4-methylphenyl]propanamide is sourced from PubChem (CID 95772546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).