4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide

C21H23ClN4O5 — CID 163479477

IUPAC4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
SMILESCCNC(O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NOC)cc23)cc1Cl
InChIInChI=1S/C21H23ClN4O5/c1-4-23-21(28)25-16-6-5-12(9-15(16)22)31-18-7-8-24-17-11-19(29-2)14(10-13(17)18)20(27)26-30-3/h5-11,21,23,25,28H,4H2,1-3H3,(H,26,27)
InChIKeyCDGZTLDZCGWRSO-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.28
Rot. Bonds9

About 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide

4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide (PubChem CID 163479477) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
PubChem CID163479477
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Name4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
SMILESCCNC(O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NOC)cc23)cc1Cl
InChIInChI=1S/C21H23ClN4O5/c1-4-23-21(28)25-16-6-5-12(9-15(16)22)31-18-7-8-24-17-11-19(29-2)14(10-13(17)18)20(27)26-30-3/h5-11,21,23,25,28H,4H2,1-3H3,(H,26,27)
InChIKeyCDGZTLDZCGWRSO-UHFFFAOYSA-N
XLogP3.28
TPSA113.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-(4-amino-3-chlorophenoxy)-N-ethyl-7-methoxyquinoline-6-carboxamide
CID 89363479
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-ethoxyethyl)-7-methoxyquinoline-6-carboxamide
CID 11612547
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[4-(cyclopropylcarbamoylamino)-3-methylphenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 22936274
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide (CID 163479477) is 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide is CCNC(O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NOC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide?
The InChIKey is CDGZTLDZCGWRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c1-4-23-21(28)25-16-6-5-12(9-15(16)22)31-18-7-8-24-17-11-19(29-2)14(10-13(17)18)20(27)26-30-3/h5-11,21,23,25,28H,4H2,1-3H3,(H,26,27).
What are the key properties of 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide?
4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide is sourced from PubChem (CID 163479477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).