(2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide

C22H30ClN3O3 — CID 126583160

IUPAC(2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide
SMILESCCCCOC1CC(CN(C(=O)[C@H]2CNCCO2)C2CC2)=Nc2c(Cl)cccc21
InChIInChI=1S/C22H30ClN3O3/c1-2-3-10-28-19-12-15(25-21-17(19)5-4-6-18(21)23)14-26(16-7-8-16)22(27)20-13-24-9-11-29-20/h4-6,16,19-20,24H,2-3,7-14H2,1H3/t19?,20-/m1/s1
InChIKeyKKUAJZIYQQKPAD-GFOWMXPYSA-N
MW419.95 g/mol
LogP3.65
Rot. Bonds8

About (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide

(2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 126583160) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide
PubChem CID126583160
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name(2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide
SMILESCCCCOC1CC(CN(C(=O)[C@H]2CNCCO2)C2CC2)=Nc2c(Cl)cccc21
InChIInChI=1S/C22H30ClN3O3/c1-2-3-10-28-19-12-15(25-21-17(19)5-4-6-18(21)23)14-26(16-7-8-16)22(27)20-13-24-9-11-29-20/h4-6,16,19-20,24H,2-3,7-14H2,1H3/t19?,20-/m1/s1
InChIKeyKKUAJZIYQQKPAD-GFOWMXPYSA-N
XLogP3.65
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide (CID 126583160) is (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide is CCCCOC1CC(CN(C(=O)[C@H]2CNCCO2)C2CC2)=Nc2c(Cl)cccc21.
What is the InChIKey of (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is KKUAJZIYQQKPAD-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-2-3-10-28-19-12-15(25-21-17(19)5-4-6-18(21)23)14-26(16-7-8-16)22(27)20-13-24-9-11-29-20/h4-6,16,19-20,24H,2-3,7-14H2,1H3/t19?,20-/m1/s1.
What are the key properties of (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide?
(2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 419.95 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-butoxy-8-chloro-3,4-dihydroquinolin-2-yl)methyl]-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 126583160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).