N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide

C20H23ClN6O — CID 66989010

IUPACN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESCN(CCNC(=O)C=Cc1cnc[nH]1)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H23ClN6O/c1-27(11-9-25-20(28)5-3-16-13-22-14-26-16)10-8-24-18-6-7-23-19-12-15(21)2-4-17(18)19/h2-7,12-14H,8-11H2,1H3,(H,22,26)(H,23,24)(H,25,28)
InChIKeyPFPYRSGSQASSMD-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.78
Rot. Bonds9

About N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide

N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 66989010) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
PubChem CID66989010
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC NameN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESCN(CCNC(=O)C=Cc1cnc[nH]1)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H23ClN6O/c1-27(11-9-25-20(28)5-3-16-13-22-14-26-16)10-8-24-18-6-7-23-19-12-15(21)2-4-17(18)19/h2-7,12-14H,8-11H2,1H3,(H,22,26)(H,23,24)(H,25,28)
InChIKeyPFPYRSGSQASSMD-UHFFFAOYSA-N
XLogP2.78
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 66989010) is N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide is CN(CCNC(=O)C=Cc1cnc[nH]1)CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is PFPYRSGSQASSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-27(11-9-25-20(28)5-3-16-13-22-14-26-16)10-8-24-18-6-7-23-19-12-15(21)2-4-17(18)19/h2-7,12-14H,8-11H2,1H3,(H,22,26)(H,23,24)(H,25,28).
What are the key properties of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 398.90 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 66989010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).