3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline

C22H28Cl2N2O3 — CID 66542123

IUPAC3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCCCOc1cc(Cl)c(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1OCC
InChIInChI=1S/C22H28Cl2N2O3/c1-3-9-29-22-14-18(23)16(12-21(22)28-4-2)15-25-17-5-6-20(19(24)13-17)26-7-10-27-11-8-26/h5-6,12-14,25H,3-4,7-11,15H2,1-2H3
InChIKeyCSGJZZRTHNTEMB-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.63
Rot. Bonds9

About 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline

3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline (PubChem CID 66542123) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
PubChem CID66542123
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCCCOc1cc(Cl)c(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1OCC
InChIInChI=1S/C22H28Cl2N2O3/c1-3-9-29-22-14-18(23)16(12-21(22)28-4-2)15-25-17-5-6-20(19(24)13-17)26-7-10-27-11-8-26/h5-6,12-14,25H,3-4,7-11,15H2,1-2H3
InChIKeyCSGJZZRTHNTEMB-UHFFFAOYSA-N
XLogP5.63
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542122
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66544727
3-chloro-N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66540032
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66542557
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66540912
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 66538009
3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66541050
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline (CID 66542123) is 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline is CCCOc1cc(Cl)c(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1OCC.
What is the InChIKey of 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is CSGJZZRTHNTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O3/c1-3-9-29-22-14-18(23)16(12-21(22)28-4-2)15-25-17-5-6-20(19(24)13-17)26-7-10-27-11-8-26/h5-6,12-14,25H,3-4,7-11,15H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 439.38 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 66542123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).