N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H27N3O — CID 106047759

IUPACN-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)N(C)CCCNC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C17H27N3O/c1-13(2)20(3)10-6-9-18-17(21)16-11-14-7-4-5-8-15(14)12-19-16/h4-5,7-8,13,16,19H,6,9-12H2,1-3H3,(H,18,21)
InChIKeyRPXMAHHHUNTUQT-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.55
Rot. Bonds6

About N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 106047759) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID106047759
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)N(C)CCCNC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C17H27N3O/c1-13(2)20(3)10-6-9-18-17(21)16-11-14-7-4-5-8-15(14)12-19-16/h4-5,7-8,13,16,19H,6,9-12H2,1-3H3,(H,18,21)
InChIKeyRPXMAHHHUNTUQT-UHFFFAOYSA-N
XLogP1.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-[methyl(propan-2-yl)amino]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896465
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
N-[4-[methyl(propan-2-yl)amino]butyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76929615
N-[2-(N-methylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119837640
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 106047759) is N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)N(C)CCCNC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is RPXMAHHHUNTUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)20(3)10-6-9-18-17(21)16-11-14-7-4-5-8-15(14)12-19-16/h4-5,7-8,13,16,19H,6,9-12H2,1-3H3,(H,18,21).
What are the key properties of N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 106047759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).