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

C22H35N5O — CID 123452707

IUPACN-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide
SMILESCCC(CC)NC(CC)CCNc1nc2ccccc2cc1C(=O)NC(C)N
InChIInChI=1S/C22H35N5O/c1-5-17(6-2)26-18(7-3)12-13-24-21-19(22(28)25-15(4)23)14-16-10-8-9-11-20(16)27-21/h8-11,14-15,17-18,26H,5-7,12-13,23H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyKMDVJYNCGSUXJJ-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.63
Rot. Bonds11

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

N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide (PubChem CID 123452707) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide
PubChem CID123452707
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide
SMILESCCC(CC)NC(CC)CCNc1nc2ccccc2cc1C(=O)NC(C)N
InChIInChI=1S/C22H35N5O/c1-5-17(6-2)26-18(7-3)12-13-24-21-19(22(28)25-15(4)23)14-16-10-8-9-11-20(16)27-21/h8-11,14-15,17-18,26H,5-7,12-13,23H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyKMDVJYNCGSUXJJ-UHFFFAOYSA-N
XLogP3.63
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
CID 139324541
N-(1-aminoethyl)-2-[3-(2-hydroxypropylamino)pentylamino]-6-methylquinoline-3-carboxamide
CID 123214150
1-N-[3-(diaminomethyl)-6-fluoroquinolin-2-yl]-3-N-pentan-3-ylpentane-1,3-diamine;ethanol
CID 144575969
N-[amino-[6-methyl-2-[3-(3-methylbutan-2-ylamino)pentylamino]quinolin-3-yl]methylidene]acetamide
CID 123814875
3-amino-N-hexan-3-ylnaphthalene-2-carboxamide
CID 62117269
2-amino-N-hexan-3-ylquinoline-4-carboxamide
CID 62160815
1-N-quinolin-2-ylbutane-1,3-diamine
CID 63251635
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
2-(3-aminobutylamino)pyridine-3-carboxamide
CID 63251486
1-N-(3-methylquinolin-2-yl)butane-1,2-diamine
CID 63730578
N-pentan-3-ylquinoline-4-carboxamide
CID 78813506
2-[3-(2-hydroxyethoxy)propylamino]quinoline-3-carboxylic acid
CID 106307515

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide (CID 123452707) is N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide is CCC(CC)NC(CC)CCNc1nc2ccccc2cc1C(=O)NC(C)N.
What is the InChIKey of N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide?
The InChIKey is KMDVJYNCGSUXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-5-17(6-2)26-18(7-3)12-13-24-21-19(22(28)25-15(4)23)14-16-10-8-9-11-20(16)27-21/h8-11,14-15,17-18,26H,5-7,12-13,23H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide?
N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide has a molecular weight of 385.56 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[3-(pentan-3-ylamino)pentylamino]quinoline-3-carboxamide is sourced from PubChem (CID 123452707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).