1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol

C22H38FN5O — CID 144575969

IUPAC1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol
SMILESCCC(CC)NC(CC)CCNc1nc2ccc(F)cc2cc1C(N)N.CCO
InChIInChI=1S/C20H32FN5.C2H6O/c1-4-15(5-2)25-16(6-3)9-10-24-20-17(19(22)23)12-13-11-14(21)7-8-18(13)26-20;1-2-3/h7-8,11-12,15-16,19,25H,4-6,9-10,22-23H2,1-3H3,(H,24,26);3H,2H2,1H3
InChIKeyMVAMESWQDLFSSB-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.65
Rot. Bonds10

About 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol

1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol (PubChem CID 144575969) has the molecular formula C22H38FN5O and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol.

Molecular Properties

Compound Name1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol
PubChem CID144575969
Molecular FormulaC22H38FN5O
Molecular Weight407.58 g/mol
Exact Mass407.31
IUPAC Name1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol
SMILESCCC(CC)NC(CC)CCNc1nc2ccc(F)cc2cc1C(N)N.CCO
InChIInChI=1S/C20H32FN5.C2H6O/c1-4-15(5-2)25-16(6-3)9-10-24-20-17(19(22)23)12-13-11-14(21)7-8-18(13)26-20;1-2-3/h7-8,11-12,15-16,19,25H,4-6,9-10,22-23H2,1-3H3,(H,24,26);3H,2H2,1H3
InChIKeyMVAMESWQDLFSSB-UHFFFAOYSA-N
XLogP3.65
TPSA109.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol with MolForge

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Related Compounds

3-N-cycloheptyl-1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]pentane-1,3-diamine;ethanol
CID 144575555
N-[amino-[6-methyl-2-[3-(3-methylbutan-2-ylamino)pentylamino]quinolin-3-yl]methylidene]acetamide
CID 123814875
6-ethoxy-3-propan-2-yl-N-propylquinolin-2-amine
CID 63529698
3-[1-(2-chloro-4-fluorophenyl)ethylamino]pentan-1-ol
CID 113262026
1-(6-fluoro-1,3-benzoxazol-2-yl)butan-1-amine
CID 63675606
3-ethyl-7-fluoro-N-propylquinolin-2-amine
CID 63232482
[1-(5-fluoro-1-benzofuran-2-yl)-2-propylpentyl]hydrazine
CID 105338630
3-ethyl-6-fluoroquinolin-2-amine
CID 17039689
(2R)-2-[1-(2,4-difluorophenyl)ethylamino]butan-1-ol
CID 103922371
7-fluoro-6-methyl-3-propan-2-yl-N-propylquinolin-2-amine
CID 112674490
6-fluoro-2-(methylamino)quinoline-3-carboxamide;molecular hydrogen
CID 169264351
6-fluoro-N-propyl-1,3-benzoxazol-2-amine
CID 123750447

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol?
The IUPAC name of 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol (CID 144575969) is 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol.
What is the SMILES notation for 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol?
The canonical SMILES for 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol is CCC(CC)NC(CC)CCNc1nc2ccc(F)cc2cc1C(N)N.CCO.
What is the InChIKey of 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol?
The InChIKey is MVAMESWQDLFSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5.C2H6O/c1-4-15(5-2)25-16(6-3)9-10-24-20-17(19(22)23)12-13-11-14(21)7-8-18(13)26-20;1-2-3/h7-8,11-12,15-16,19,25H,4-6,9-10,22-23H2,1-3H3,(H,24,26);3H,2H2,1H3.
What are the key properties of 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol?
1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol has a molecular weight of 407.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol is sourced from PubChem (CID 144575969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).