N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C19H26ClN3O5 — CID 118271841

IUPACN-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCN(CCOc1ccc(C#N)cc1)C(=O)CCl
InChIInChI=1S/C19H26ClN3O5/c1-19(2,13-24)17(26)18(27)22-7-8-23(16(25)11-20)9-10-28-15-5-3-14(12-21)4-6-15/h3-6,17,24,26H,7-11,13H2,1-2H3,(H,22,27)
InChIKeyBGMQWFRFQPRLPH-UHFFFAOYSA-N
MW411.89 g/mol
LogP0.50
Rot. Bonds11

About N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 118271841) has the molecular formula C19H26ClN3O5 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID118271841
Molecular FormulaC19H26ClN3O5
Molecular Weight411.89 g/mol
Exact Mass411.16
IUPAC NameN-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCN(CCOc1ccc(C#N)cc1)C(=O)CCl
InChIInChI=1S/C19H26ClN3O5/c1-19(2,13-24)17(26)18(27)22-7-8-23(16(25)11-20)9-10-28-15-5-3-14(12-21)4-6-15/h3-6,17,24,26H,7-11,13H2,1-2H3,(H,22,27)
InChIKeyBGMQWFRFQPRLPH-UHFFFAOYSA-N
XLogP0.50
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 144594731
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(4-phenoxybutyl)butanamide
CID 125469748
3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
CID 60833201
3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
CID 65265092
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
2-[2-(4-cyanophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60696515
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 54942841
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
2-(4-cyanophenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655991
2-(4-cyanophenoxy)-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 51260411
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 118271841) is N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCN(CCOc1ccc(C#N)cc1)C(=O)CCl.
What is the InChIKey of N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is BGMQWFRFQPRLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O5/c1-19(2,13-24)17(26)18(27)22-7-8-23(16(25)11-20)9-10-28-15-5-3-14(12-21)4-6-15/h3-6,17,24,26H,7-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 411.89 g/mol, XLogP of 0.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 118271841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).