4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide

C26H27N5O — CID 43061015

IUPAC4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
SMILESCC(CNC(=O)c1ccc(Cn2nnc3ccccc32)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H27N5O/c1-19(30-15-14-21-6-2-3-7-23(21)18-30)16-27-26(32)22-12-10-20(11-13-22)17-31-25-9-5-4-8-24(25)28-29-31/h2-13,19H,14-18H2,1H3,(H,27,32)
InChIKeyHHUQFULFWNAHQQ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.66
Rot. Bonds6

About 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide (PubChem CID 43061015) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
PubChem CID43061015
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
SMILESCC(CNC(=O)c1ccc(Cn2nnc3ccccc32)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H27N5O/c1-19(30-15-14-21-6-2-3-7-23(21)18-30)16-27-26(32)22-12-10-20(11-13-22)17-31-25-9-5-4-8-24(25)28-29-31/h2-13,19H,14-18H2,1H3,(H,27,32)
InChIKeyHHUQFULFWNAHQQ-UHFFFAOYSA-N
XLogP3.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
4-(benzotriazol-1-ylmethyl)-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
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4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
CID 43061025
3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide
CID 42958239
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907384
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 155945564
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 8948581
4-(benzotriazol-1-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 26928258
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
4-(benzotriazol-1-ylmethyl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide (CID 43061015) is 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide is CC(CNC(=O)c1ccc(Cn2nnc3ccccc32)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide?
The InChIKey is HHUQFULFWNAHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-19(30-15-14-21-6-2-3-7-23(21)18-30)16-27-26(32)22-12-10-20(11-13-22)17-31-25-9-5-4-8-24(25)28-29-31/h2-13,19H,14-18H2,1H3,(H,27,32).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide has a molecular weight of 425.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide is sourced from PubChem (CID 43061015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).