2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide

C25H37N5O — CID 147998906

IUPAC2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
SMILES[H]/N=C(\CC)NC(=O)c1cc2cc(C)ccc2nc1NCCC(CC)NC1CCCCC1
InChIInChI=1S/C25H37N5O/c1-4-19(28-20-9-7-6-8-10-20)13-14-27-24-21(25(31)30-23(26)5-2)16-18-15-17(3)11-12-22(18)29-24/h11-12,15-16,19-20,28H,4-10,13-14H2,1-3H3,(H,27,29)(H2,26,30,31)
InChIKeyIWNUWEDAWIFYMQ-UHFFFAOYSA-N
MW423.61 g/mol
LogP5.16
Rot. Bonds9

About 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide

2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide (PubChem CID 147998906) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
PubChem CID147998906
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
SMILES[H]/N=C(\CC)NC(=O)c1cc2cc(C)ccc2nc1NCCC(CC)NC1CCCCC1
InChIInChI=1S/C25H37N5O/c1-4-19(28-20-9-7-6-8-10-20)13-14-27-24-21(25(31)30-23(26)5-2)16-18-15-17(3)11-12-22(18)29-24/h11-12,15-16,19-20,28H,4-10,13-14H2,1-3H3,(H,27,29)(H2,26,30,31)
InChIKeyIWNUWEDAWIFYMQ-UHFFFAOYSA-N
XLogP5.16
TPSA89.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 140681712
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
1-[2-[[(2S)-3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinolin-3-yl]ethanone
CID 139324725
ethyl 2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-6-methylquinoline-3-carboxylate
CID 123210006
3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
CID 144575555
2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-N,N,6-trimethylquinoline-3-carboxamide
CID 123680254
N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
CID 123214150
N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
CID 139324541
methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
CID 144575420
3-N-cyclohexyl-1-N-[3-(5-methylpyrazin-2-yl)quinolin-2-yl]pentane-1,3-diamine
CID 123962845
2-[(3R,4S)-4-(cyclopentylamino)-3-hydroxypiperidin-1-yl]-N-(cyclopropanecarboximidoyl)-6-methylquinoline-3-carboxamide
CID 163668702
N-[amino-[6-methyl-2-[3-(3-methylbutan-2-ylamino)pentylamino]quinolin-3-yl]methylidene]acetamide
CID 123814875

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
The IUPAC name of 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide (CID 147998906) is 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide.
What is the SMILES notation for 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
The canonical SMILES for 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide is [H]/N=C(\CC)NC(=O)c1cc2cc(C)ccc2nc1NCCC(CC)NC1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
The InChIKey is IWNUWEDAWIFYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-4-19(28-20-9-7-6-8-10-20)13-14-27-24-21(25(31)30-23(26)5-2)16-18-15-17(3)11-12-22(18)29-24/h11-12,15-16,19-20,28H,4-10,13-14H2,1-3H3,(H,27,29)(H2,26,30,31).
What are the key properties of 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide?
2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide has a molecular weight of 423.61 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide is sourced from PubChem (CID 147998906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).