N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

C26H29ClN4O3 — CID 53400009

IUPACN-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)CCNC(=O)C(=Cc1cc2ccc(OC)cc2nc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C26H29ClN4O3/c1-4-31(5-2)14-13-28-26(33)23(30-25(32)18-9-7-6-8-10-18)16-20-15-19-11-12-21(34-3)17-22(19)29-24(20)27/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,28,33)(H,30,32)
InChIKeyMRTUKVGWIBUVOQ-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.13
Rot. Bonds10

About N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 53400009) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID53400009
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC NameN-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)CCNC(=O)C(=Cc1cc2ccc(OC)cc2nc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C26H29ClN4O3/c1-4-31(5-2)14-13-28-26(33)23(30-25(32)18-9-7-6-8-10-18)16-20-15-19-11-12-21(34-3)17-22(19)29-24(20)27/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,28,33)(H,30,32)
InChIKeyMRTUKVGWIBUVOQ-UHFFFAOYSA-N
XLogP4.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 22308301
N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 102115441
N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7640686
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3887374
N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3562693
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 94838497
2-chloro-N-[2-(diethylamino)ethyl]quinoline-3-carboxamide
CID 2308981
N-[(Z)-3-[2-(2-chlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047746
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide (CID 53400009) is N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)CCNC(=O)C(=Cc1cc2ccc(OC)cc2nc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MRTUKVGWIBUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-4-31(5-2)14-13-28-26(33)23(30-25(32)18-9-7-6-8-10-18)16-20-15-19-11-12-21(34-3)17-22(19)29-24(20)27/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,28,33)(H,30,32).
What are the key properties of N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 481.00 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 53400009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).