N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide

C21H30Cl2N2O2 — CID 4220293

IUPACN-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCCCCCCCCCC1
InChIInChI=1S/C21H30Cl2N2O2/c1-16(27-20-14-13-17(22)15-19(20)23)21(26)25-24-18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16H,2-12H2,1H3,(H,25,26)
InChIKeyKFFWPCCFXUAXEL-UHFFFAOYSA-N
MW413.39 g/mol
LogP6.54
Rot. Bonds4

About N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide

N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 4220293) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID4220293
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC NameN-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCCCCCCCCCC1
InChIInChI=1S/C21H30Cl2N2O2/c1-16(27-20-14-13-17(22)15-19(20)23)21(26)25-24-18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16H,2-12H2,1H3,(H,25,26)
InChIKeyKFFWPCCFXUAXEL-UHFFFAOYSA-N
XLogP6.54
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dichlorophenoxy)-N-[[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinylidene]cyclohexylidene]amino]propanamide
CID 124538015
(2R)-2-(2,4-dichlorophenoxy)-N-[[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinylidene]cyclohexylidene]amino]propanamide
CID 124538013
2-(4-chlorophenoxy)-N-(cyclohexylideneamino)propanamide
CID 3584693
2-(4-chloro-2-methylphenoxy)-N-[(1-ethylpiperidin-4-ylidene)amino]propanamide
CID 4601876
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-hydroxypropyl]propanamide
CID 39950205
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide
CID 5191764

Frequently Asked Questions

What is the IUPAC name of N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide (CID 4220293) is N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCCCCCCCCCC1.
What is the InChIKey of N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is KFFWPCCFXUAXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O2/c1-16(27-20-14-13-17(22)15-19(20)23)21(26)25-24-18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16H,2-12H2,1H3,(H,25,26).
What are the key properties of N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide?
N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 413.39 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 4220293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).