4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide

C16H17N3O — CID 80554550

IUPAC4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide
SMILESNC(=O)c1ccc(Nc2cccc3c2CCNC3)cc1
InChIInChI=1S/C16H17N3O/c17-16(20)11-4-6-13(7-5-11)19-15-3-1-2-12-10-18-9-8-14(12)15/h1-7,18-19H,8-10H2,(H2,17,20)
InChIKeyDSSFHPHIACSYLS-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.17
Rot. Bonds3

About 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide

4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide (PubChem CID 80554550) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide
PubChem CID80554550
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide
SMILESNC(=O)c1ccc(Nc2cccc3c2CCNC3)cc1
InChIInChI=1S/C16H17N3O/c17-16(20)11-4-6-13(7-5-11)19-15-3-1-2-12-10-18-9-8-14(12)15/h1-7,18-19H,8-10H2,(H2,17,20)
InChIKeyDSSFHPHIACSYLS-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide?
The IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide (CID 80554550) is 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide.
What is the SMILES notation for 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide?
The canonical SMILES for 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide is NC(=O)c1ccc(Nc2cccc3c2CCNC3)cc1.
What is the InChIKey of 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide?
The InChIKey is DSSFHPHIACSYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-16(20)11-4-6-13(7-5-11)19-15-3-1-2-12-10-18-9-8-14(12)15/h1-7,18-19H,8-10H2,(H2,17,20).
What are the key properties of 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide?
4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide has a molecular weight of 267.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzamide is sourced from PubChem (CID 80554550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).