N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide

C22H36N6O2 — CID 144575636

IUPACN-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide
SMILESCCC(CCNC1Nc2ccc(C)cc2N=C1C(=O)NC(C)N)NC1CCOCC1
InChIInChI=1S/C22H36N6O2/c1-4-16(26-17-8-11-30-12-9-17)7-10-24-21-20(22(29)25-15(3)23)27-19-13-14(2)5-6-18(19)28-21/h5-6,13,15-17,21,24,26,28H,4,7-12,23H2,1-3H3,(H,25,29)
InChIKeyNVIDFPYJPFRVNM-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.77
Rot. Bonds9

About N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide

N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide (PubChem CID 144575636) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide
PubChem CID144575636
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC NameN-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide
SMILESCCC(CCNC1Nc2ccc(C)cc2N=C1C(=O)NC(C)N)NC1CCOCC1
InChIInChI=1S/C22H36N6O2/c1-4-16(26-17-8-11-30-12-9-17)7-10-24-21-20(22(29)25-15(3)23)27-19-13-14(2)5-6-18(19)28-21/h5-6,13,15-17,21,24,26,28H,4,7-12,23H2,1-3H3,(H,25,29)
InChIKeyNVIDFPYJPFRVNM-UHFFFAOYSA-N
XLogP1.77
TPSA112.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-6,8-dimethyl-2-[3-(oxan-4-ylamino)pentylamino]-N-oxo-1,2-dihydroquinoline-3-carboximidamide
CID 144575488
2,4-dimethyl-N-(oxan-4-yl)benzamide
CID 70845723
2-(2-amino-4-methylphenyl)sulfanyl-N-(oxan-4-yl)acetamide
CID 55181885
2-[2-(1-aminoethyl)-5-methylphenoxy]-N-(oxan-4-yl)acetamide
CID 63639424
N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
CID 123214150
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
N-(oxan-4-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 70727741
N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
2-amino-N-(2,5-dimethylphenyl)-2-(oxan-4-yl)acetamide
CID 120782547
2-(ethylamino)-N-(oxan-4-yl)pyridine-4-carboxamide
CID 62170267
3-amino-5-(4-methylphenyl)-N-(oxan-4-yl)pentanamide
CID 154335641

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide?
The IUPAC name of N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide (CID 144575636) is N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide is CCC(CCNC1Nc2ccc(C)cc2N=C1C(=O)NC(C)N)NC1CCOCC1.
What is the InChIKey of N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide?
The InChIKey is NVIDFPYJPFRVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-4-16(26-17-8-11-30-12-9-17)7-10-24-21-20(22(29)25-15(3)23)27-19-13-14(2)5-6-18(19)28-21/h5-6,13,15-17,21,24,26,28H,4,7-12,23H2,1-3H3,(H,25,29).
What are the key properties of N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide?
N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.77, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-7-methyl-3-[3-(oxan-4-ylamino)pentylamino]-3,4-dihydroquinoxaline-2-carboxamide is sourced from PubChem (CID 144575636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).