N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide

C22H31N5O2 — CID 123308529

IUPACN-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCC(N)NC(=O)c1cc2ccccc2nc1N1CCC(NC2CCCOC2)CC1
InChIInChI=1S/C22H31N5O2/c1-15(23)24-22(28)19-13-16-5-2-3-7-20(16)26-21(19)27-10-8-17(9-11-27)25-18-6-4-12-29-14-18/h2-3,5,7,13,15,17-18,25H,4,6,8-12,14,23H2,1H3,(H,24,28)
InChIKeyYATBXEYJKSSDQR-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.01
Rot. Bonds5

About N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide

N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide (PubChem CID 123308529) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
PubChem CID123308529
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCC(N)NC(=O)c1cc2ccccc2nc1N1CCC(NC2CCCOC2)CC1
InChIInChI=1S/C22H31N5O2/c1-15(23)24-22(28)19-13-16-5-2-3-7-20(16)26-21(19)27-10-8-17(9-11-27)25-18-6-4-12-29-14-18/h2-3,5,7,13,15,17-18,25H,4,6,8-12,14,23H2,1H3,(H,24,28)
InChIKeyYATBXEYJKSSDQR-UHFFFAOYSA-N
XLogP2.01
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
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)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
N-(1-aminoethylidene)-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 139324686
N-(1-aminoethyl)-2-[3-(oxan-3-ylamino)pentylamino]quinoline-3-carboxamide
CID 139324541
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
N-(1-aminoethyl)-2-[4-(cyclohexylamino)piperidin-1-yl]-5-cyclopropylpyridine-3-carboxamide
CID 123519804
[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 144575409
N-cyclopropyl-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 166189320
6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide
CID 139324479
N-[(1S,2S)-2-methylcyclohexyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 52515339
1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-3-yl)piperidin-4-amine;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;4-[[1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]piperidin-4-yl]amino]cyclohexan-1-ol;1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-3-yl)piperidin-4-amine;1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxolan-3-yl)piperidin-4-amine;1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-pentan-3-ylpiperidin-4-amine
CID 160589175
N-(1-aminoethyl)-3-[(3S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoxaline-2-carboxamide
CID 139324613
1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-3-yl)piperidin-4-amine
CID 118263793

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide (CID 123308529) is N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide is CC(N)NC(=O)c1cc2ccccc2nc1N1CCC(NC2CCCOC2)CC1.
What is the InChIKey of N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The InChIKey is YATBXEYJKSSDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15(23)24-22(28)19-13-16-5-2-3-7-20(16)26-21(19)27-10-8-17(9-11-27)25-18-6-4-12-29-14-18/h2-3,5,7,13,15,17-18,25H,4,6,8-12,14,23H2,1H3,(H,24,28).
What are the key properties of N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 123308529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).