N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide

C22H33N5O2 — CID 139324541

IUPACN-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
SMILESCCC(CCNc1nc2ccccc2cc1C(=O)NC(C)N)NC1CCCOC1
InChIInChI=1S/C22H33N5O2/c1-3-17(26-18-8-6-12-29-14-18)10-11-24-21-19(22(28)25-15(2)23)13-16-7-4-5-9-20(16)27-21/h4-5,7,9,13,15,17-18,26H,3,6,8,10-12,14,23H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyCZYWSJOIOKQXSM-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.62
Rot. Bonds9

About N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide

N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide (PubChem CID 139324541) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
PubChem CID139324541
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
SMILESCCC(CCNc1nc2ccccc2cc1C(=O)NC(C)N)NC1CCCOC1
InChIInChI=1S/C22H33N5O2/c1-3-17(26-18-8-6-12-29-14-18)10-11-24-21-19(22(28)25-15(2)23)13-16-7-4-5-9-20(16)27-21/h4-5,7,9,13,15,17-18,26H,3,6,8,10-12,14,23H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyCZYWSJOIOKQXSM-UHFFFAOYSA-N
XLogP2.62
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.62
H-Bond Donors ≤ 54
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-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide
CID 123452707
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
CID 123214150
3-N-cyclohexyl-1-N-[3-(5-methylpyrazin-2-yl)quinolin-2-yl]pentane-1,3-diamine
CID 123962845
2-[3-(cyclohexylamino)pentylamino]-6-methyl-N-propanimidoylquinoline-3-carboxamide
CID 147998906
3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
CID 144575555
3-(oxan-3-ylamino)pentan-1-ol
CID 115723074
N-(1-aminoethyl)-3-[[3-(cyclohexylamino)-2-(hydroxymethyl)pentyl]amino]quinoxaline-2-carboxamide
CID 139324824
N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide
CID 144575636
N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
2-[1-(oxan-3-ylamino)ethyl]naphthalen-1-ol
CID 63360322
N-(oxan-3-yl)-2-(propylamino)pyridine-4-carboxamide
CID 63362128

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide (CID 139324541) is N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide is CCC(CCNc1nc2ccccc2cc1C(=O)NC(C)N)NC1CCCOC1.
What is the InChIKey of N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide?
The InChIKey is CZYWSJOIOKQXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-3-17(26-18-8-6-12-29-14-18)10-11-24-21-19(22(28)25-15(2)23)13-16-7-4-5-9-20(16)27-21/h4-5,7,9,13,15,17-18,26H,3,6,8,10-12,14,23H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide?
N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide is sourced from PubChem (CID 139324541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).