N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide

C21H33N5O2 — CID 123214150

IUPACN-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
SMILESCCC(CCNc1nc2ccc(C)cc2cc1C(=O)NC(C)N)NCC(C)O
InChIInChI=1S/C21H33N5O2/c1-5-17(24-12-14(3)27)8-9-23-20-18(21(28)25-15(4)22)11-16-10-13(2)6-7-19(16)26-20/h6-7,10-11,14-15,17,24,27H,5,8-9,12,22H2,1-4H3,(H,23,26)(H,25,28)
InChIKeyWHKHYFFXEDIRKB-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.13
Rot. Bonds10

About N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide

N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide (PubChem CID 123214150) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
PubChem CID123214150
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
SMILESCCC(CCNc1nc2ccc(C)cc2cc1C(=O)NC(C)N)NCC(C)O
InChIInChI=1S/C21H33N5O2/c1-5-17(24-12-14(3)27)8-9-23-20-18(21(28)25-15(4)22)11-16-10-13(2)6-7-19(16)26-20/h6-7,10-11,14-15,17,24,27H,5,8-9,12,22H2,1-4H3,(H,23,26)(H,25,28)
InChIKeyWHKHYFFXEDIRKB-UHFFFAOYSA-N
XLogP2.13
TPSA112.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[6-methyl-2-[3-(3-methylbutan-2-ylamino)pentylamino]quinolin-3-yl]methylidene]acetamide
CID 123814875
N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
CID 139324541
2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 147998906
N-(1-aminoethyl)-2-[4-(cyclohexylmethyl)-3-(hydroxymethyl)piperazin-1-yl]-6-methylquinoline-3-carboxamide
CID 123980441
1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol
CID 144575969
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
N-(1-aminoethylidene)-2-(2-methoxypentylamino)-6-methylquinoline-3-carboxamide
CID 123145374
2,6-dimethyl-N-(1-pyrazol-1-ylpropan-2-yl)quinoline-3-carboxamide
CID 46991183
N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
3-N-cyclopentyl-1-N-[6-methyl-3-(2-methyl-1-oxido-2H-1,3-diazet-4-yl)quinolin-2-yl]pentane-1,3-diamine
CID 163917965
N-[(2S)-1-imidazol-1-ylpropan-2-yl]-2,6-dimethylquinoline-3-carboxamide
CID 94448585
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide (CID 123214150) is N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide is CCC(CCNc1nc2ccc(C)cc2cc1C(=O)NC(C)N)NCC(C)O.
What is the InChIKey of N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide?
The InChIKey is WHKHYFFXEDIRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-17(24-12-14(3)27)8-9-23-20-18(21(28)25-15(4)22)11-16-10-13(2)6-7-19(16)26-20/h6-7,10-11,14-15,17,24,27H,5,8-9,12,22H2,1-4H3,(H,23,26)(H,25,28).
What are the key properties of N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide?
N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 2.13, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide is sourced from PubChem (CID 123214150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).