4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide

C27H25ClN4O4 — CID 22936328

IUPAC4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCCNC(=O)c1cc2c(Oc3cccc(Cl)c3NC(=O)NC)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C27H25ClN4O4/c1-3-30-26(33)19-14-18-21(15-24(19)35-16-17-8-5-4-6-9-17)31-13-12-22(18)36-23-11-7-10-20(28)25(23)32-27(34)29-2/h4-15H,3,16H2,1-2H3,(H,30,33)(H2,29,32,34)
InChIKeyDMJHFUSLAPBSNO-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.76
Rot. Bonds8

About 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide

4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide (PubChem CID 22936328) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide
PubChem CID22936328
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Name4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide
SMILESCCNC(=O)c1cc2c(Oc3cccc(Cl)c3NC(=O)NC)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C27H25ClN4O4/c1-3-30-26(33)19-14-18-21(15-24(19)35-16-17-8-5-4-6-9-17)31-13-12-22(18)36-23-11-7-10-20(28)25(23)32-27(34)29-2/h4-15H,3,16H2,1-2H3,(H,30,33)(H2,29,32,34)
InChIKeyDMJHFUSLAPBSNO-UHFFFAOYSA-N
XLogP5.76
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
CID 58272228
4-(4-amino-3-chlorophenoxy)-N-ethyl-7-methoxyquinoline-6-carboxamide
CID 89363479
methyl 2-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxybenzoate
CID 175032455
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
6-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxy-N-methylnaphthalene-1-carboxamide
CID 67276786
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide
CID 89406351
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
CID 66965711
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide (CID 22936328) is 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide is CCNC(=O)c1cc2c(Oc3cccc(Cl)c3NC(=O)NC)ccnc2cc1OCc1ccccc1.
What is the InChIKey of 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide?
The InChIKey is DMJHFUSLAPBSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-3-30-26(33)19-14-18-21(15-24(19)35-16-17-8-5-4-6-9-17)31-13-12-22(18)36-23-11-7-10-20(28)25(23)32-27(34)29-2/h4-15H,3,16H2,1-2H3,(H,30,33)(H2,29,32,34).
What are the key properties of 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide?
4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide has a molecular weight of 504.97 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide is sourced from PubChem (CID 22936328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).