1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea

C22H28ClN5O3 — CID 142996312

IUPAC1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea
SMILESC=NN(C)/C(=C\C)c1cc(NC(=O)Nc2ccc(Cl)c(O)c2)ccc1OCCN(C)C
InChIInChI=1S/C22H28ClN5O3/c1-6-19(28(5)24-2)17-13-15(8-10-21(17)31-12-11-27(3)4)25-22(30)26-16-7-9-18(23)20(29)14-16/h6-10,13-14,29H,2,11-12H2,1,3-5H3,(H2,25,26,30)/b19-6-
InChIKeyDMOJEZYEFPEAKY-SWNXQHNESA-N
MW445.95 g/mol
LogP4.54
Rot. Bonds9

About 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea

1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea (PubChem CID 142996312) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea
PubChem CID142996312
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea
SMILESC=NN(C)/C(=C\C)c1cc(NC(=O)Nc2ccc(Cl)c(O)c2)ccc1OCCN(C)C
InChIInChI=1S/C22H28ClN5O3/c1-6-19(28(5)24-2)17-13-15(8-10-21(17)31-12-11-27(3)4)25-22(30)26-16-7-9-18(23)20(29)14-16/h6-10,13-14,29H,2,11-12H2,1,3-5H3,(H2,25,26,30)/b19-6-
InChIKeyDMOJEZYEFPEAKY-SWNXQHNESA-N
XLogP4.54
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 142996321
N-(4-chloro-3-fluoroiodanuidylphenyl)-2-[2-(dimethylamino)ethoxy]benzamide
CID 163510336
2,6-dichloro-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pyridine-4-carboxamide
CID 86964022
(2R)-2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]propanamide
CID 119862046
(2S)-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pyrrolidine-2-carboxamide
CID 122081630
2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylpropanamide
CID 119862026
4-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pentanamide;dihydrochloride
CID 120564955
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166208969
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-(2-methoxy-4-methylphenoxy)propanamide
CID 86964008
1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride
CID 44533219
5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
CID 142072340
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
CID 54111043

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea?
The IUPAC name of 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea (CID 142996312) is 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea.
What is the SMILES notation for 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea?
The canonical SMILES for 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea is C=NN(C)/C(=C\C)c1cc(NC(=O)Nc2ccc(Cl)c(O)c2)ccc1OCCN(C)C.
What is the InChIKey of 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea?
The InChIKey is DMOJEZYEFPEAKY-SWNXQHNESA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-6-19(28(5)24-2)17-13-15(8-10-21(17)31-12-11-27(3)4)25-22(30)26-16-7-9-18(23)20(29)14-16/h6-10,13-14,29H,2,11-12H2,1,3-5H3,(H2,25,26,30)/b19-6-.
What are the key properties of 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea?
1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea has a molecular weight of 445.95 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-hydroxyphenyl)-3-[4-[2-(dimethylamino)ethoxy]-3-[(Z)-1-[methyl-(methylideneamino)amino]prop-1-enyl]phenyl]urea is sourced from PubChem (CID 142996312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).