N-butyl-1-(methylamino)isoquinoline-4-carboxamide

C15H19N3O — CID 106769901

IUPACN-butyl-1-(methylamino)isoquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cnc(NC)c2ccccc12
InChIInChI=1S/C15H19N3O/c1-3-4-9-17-15(19)13-10-18-14(16-2)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyHHPGDLCKXVHJAX-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.81
Rot. Bonds5

About N-butyl-1-(methylamino)isoquinoline-4-carboxamide

N-butyl-1-(methylamino)isoquinoline-4-carboxamide (PubChem CID 106769901) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is N-butyl-1-(methylamino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(methylamino)isoquinoline-4-carboxamide
PubChem CID106769901
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC NameN-butyl-1-(methylamino)isoquinoline-4-carboxamide
SMILESCCCCNC(=O)c1cnc(NC)c2ccccc12
InChIInChI=1S/C15H19N3O/c1-3-4-9-17-15(19)13-10-18-14(16-2)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyHHPGDLCKXVHJAX-UHFFFAOYSA-N
XLogP2.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.81
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

1-(methylamino)-N-(2-methylsulfinylethyl)isoquinoline-4-carboxamide
CID 106772837
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
CID 106772538
1-(methylamino)-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106769970
1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide
CID 106770431
1-(methylamino)-N,N-dipropylisoquinoline-4-carboxamide
CID 106770174
4-amino-N-butylnaphthalene-1-carboxamide
CID 70501501
N-[3-(dimethylamino)propyl]-1-hydrazinylisoquinoline-4-carboxamide
CID 106773595
1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770477
N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 122174479
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
N-butylquinazoline-4-carboxamide
CID 110702643

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(methylamino)isoquinoline-4-carboxamide?
The IUPAC name of N-butyl-1-(methylamino)isoquinoline-4-carboxamide (CID 106769901) is N-butyl-1-(methylamino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-1-(methylamino)isoquinoline-4-carboxamide?
The canonical SMILES for N-butyl-1-(methylamino)isoquinoline-4-carboxamide is CCCCNC(=O)c1cnc(NC)c2ccccc12.
What is the InChIKey of N-butyl-1-(methylamino)isoquinoline-4-carboxamide?
The InChIKey is HHPGDLCKXVHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-4-9-17-15(19)13-10-18-14(16-2)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-butyl-1-(methylamino)isoquinoline-4-carboxamide?
N-butyl-1-(methylamino)isoquinoline-4-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(methylamino)isoquinoline-4-carboxamide is sourced from PubChem (CID 106769901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).