N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide

C17H19BrN2O — CID 80676660

IUPACN-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N(C)CC2CC(Br)C2)c2ccccc2n1
InChIInChI=1S/C17H19BrN2O/c1-11-7-15(14-5-3-4-6-16(14)19-11)17(21)20(2)10-12-8-13(18)9-12/h3-7,12-13H,8-10H2,1-2H3
InChIKeyPRZNMPRHBZQVKO-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.79
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide

N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide (PubChem CID 80676660) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide
PubChem CID80676660
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N(C)CC2CC(Br)C2)c2ccccc2n1
InChIInChI=1S/C17H19BrN2O/c1-11-7-15(14-5-3-4-6-16(14)19-11)17(21)20(2)10-12-8-13(18)9-12/h3-7,12-13H,8-10H2,1-2H3
InChIKeyPRZNMPRHBZQVKO-UHFFFAOYSA-N
XLogP3.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
CID 134005837
N-(cyclopropylmethyl)-N-methyl-2-(methylamino)quinoline-4-carboxamide
CID 62181843
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylquinoline-4-carboxamide
CID 32520142
N,2-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
CID 71985757
N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide
CID 166218813
2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 114026531
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
N-(3-aminopropyl)-2-methyl-N-propan-2-ylquinoline-4-carboxamide
CID 43319257
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,2-dimethylquinoline-4-carboxamide
CID 51098155

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide (CID 80676660) is N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide is Cc1cc(C(=O)N(C)CC2CC(Br)C2)c2ccccc2n1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide?
The InChIKey is PRZNMPRHBZQVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-11-7-15(14-5-3-4-6-16(14)19-11)17(21)20(2)10-12-8-13(18)9-12/h3-7,12-13H,8-10H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide?
N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide has a molecular weight of 347.26 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N,2-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 80676660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).