3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide

C27H29N3O2 — CID 42958239

IUPAC3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)N2CCc3ccccc3C2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-19-12-13-23(16-25(19)29-27(32)22-9-4-3-5-10-22)26(31)28-17-20(2)30-15-14-21-8-6-7-11-24(21)18-30/h3-13,16,20H,14-15,17-18H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyKGYMHIGPFJIIFU-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.42
Rot. Bonds6

About 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide

3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide (PubChem CID 42958239) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide
PubChem CID42958239
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)N2CCc3ccccc3C2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-19-12-13-23(16-25(19)29-27(32)22-9-4-3-5-10-22)26(31)28-17-20(2)30-15-14-21-8-6-7-11-24(21)18-30/h3-13,16,20H,14-15,17-18H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyKGYMHIGPFJIIFU-UHFFFAOYSA-N
XLogP4.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
CID 43061025
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 55723788
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylfuran-3-carboxamide
CID 32924591
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 155945564
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
3-benzamido-4-methyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447939
4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
CID 43061015

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide (CID 42958239) is 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)N2CCc3ccccc3C2)cc1NC(=O)c1ccccc1.
What is the InChIKey of 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is KGYMHIGPFJIIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-12-13-23(16-25(19)29-27(32)22-9-4-3-5-10-22)26(31)28-17-20(2)30-15-14-21-8-6-7-11-24(21)18-30/h3-13,16,20H,14-15,17-18H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide?
3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 42958239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).