(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide

C22H28ClN3O2 — CID 39815050

IUPAC(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide
SMILESCCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-4-13-26(14-5-2)20-11-9-18(10-12-20)16-24-25-22(27)17(3)28-21-8-6-7-19(23)15-21/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,25,27)/b24-16+/t17-/m1/s1
InChIKeyKNZRINVRXBEXAH-MXJLDLDKSA-N
MW401.94 g/mol
LogP4.88
Rot. Bonds10

About (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide

(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide (PubChem CID 39815050) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide
PubChem CID39815050
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide
SMILESCCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-4-13-26(14-5-2)20-11-9-18(10-12-20)16-24-25-22(27)17(3)28-21-8-6-7-19(23)15-21/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,25,27)/b24-16+/t17-/m1/s1
InChIKeyKNZRINVRXBEXAH-MXJLDLDKSA-N
XLogP4.88
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-(3-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 26972495
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
CID 3636743
methyl 4-[(Z)-[[(2S)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]benzoate
CID 40542975
[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 44722050
(2S)-N-[(4-chlorophenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 727867
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
CID 5449938
(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
CID 39911228
2-(3-chlorophenoxy)-N-[(E)-(2-chlorophenyl)methylideneamino]propanamide
CID 11835557
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 2788482
(2R)-N-[(Z)-(4-ethylphenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 5397085
[4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3835751
(2R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(3-nitrophenoxy)propanamide
CID 92644710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide (CID 39815050) is (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide is CCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide?
The InChIKey is KNZRINVRXBEXAH-MXJLDLDKSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-13-26(14-5-2)20-11-9-18(10-12-20)16-24-25-22(27)17(3)28-21-8-6-7-19(23)15-21/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,25,27)/b24-16+/t17-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide?
(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide has a molecular weight of 401.94 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 39815050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).