N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide

C21H23ClN4O — CID 44544143

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C21H23ClN4O/c1-26(2)17-6-3-5-15(13-17)21(27)25-11-4-10-23-19-9-12-24-20-14-16(22)7-8-18(19)20/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyMDPSTUUNQPOOOU-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide (PubChem CID 44544143) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide
PubChem CID44544143
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C21H23ClN4O/c1-26(2)17-6-3-5-15(13-17)21(27)25-11-4-10-23-19-9-12-24-20-14-16(22)7-8-18(19)20/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyMDPSTUUNQPOOOU-UHFFFAOYSA-N
XLogP4.19
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide (CID 44544143) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide?
The InChIKey is MDPSTUUNQPOOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-26(2)17-6-3-5-15(13-17)21(27)25-11-4-10-23-19-9-12-24-20-14-16(22)7-8-18(19)20/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide has a molecular weight of 382.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 44544143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).