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

C22H29ClN2O3 — CID 66542122

IUPACN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCCCOc1cc(Cl)c(CNc2ccc(N3CCOCC3)cc2)cc1OCC
InChIInChI=1S/C22H29ClN2O3/c1-3-11-28-22-15-20(23)17(14-21(22)27-4-2)16-24-18-5-7-19(8-6-18)25-9-12-26-13-10-25/h5-8,14-15,24H,3-4,9-13,16H2,1-2H3
InChIKeyNWAZKGCACQDTJN-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.98
Rot. Bonds9

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

N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline (PubChem CID 66542122) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
PubChem CID66542122
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCCCOc1cc(Cl)c(CNc2ccc(N3CCOCC3)cc2)cc1OCC
InChIInChI=1S/C22H29ClN2O3/c1-3-11-28-22-15-20(23)17(14-21(22)27-4-2)16-24-18-5-7-19(8-6-18)25-9-12-26-13-10-25/h5-8,14-15,24H,3-4,9-13,16H2,1-2H3
InChIKeyNWAZKGCACQDTJN-UHFFFAOYSA-N
XLogP4.98
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.98
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

3-chloro-N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542123
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
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66541145
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66544727
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66532227
4-(3,4-diethoxyphenyl)morpholine
CID 154477521
4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
CID 66532216
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline (CID 66542122) is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline is CCCOc1cc(Cl)c(CNc2ccc(N3CCOCC3)cc2)cc1OCC.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is NWAZKGCACQDTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-3-11-28-22-15-20(23)17(14-21(22)27-4-2)16-24-18-5-7-19(8-6-18)25-9-12-26-13-10-25/h5-8,14-15,24H,3-4,9-13,16H2,1-2H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline?
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 404.94 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 66542122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).