ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate

C23H29N3O3 — CID 12018745

IUPACethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1ccc(OCCCNc2ccccn2)cc1C#N
InChIInChI=1S/C23H29N3O3/c1-4-28-22(27)16-23(2,3)15-18-9-10-20(14-19(18)17-24)29-13-7-12-26-21-8-5-6-11-25-21/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H,25,26)
InChIKeyNRFVFTQGZIDTNA-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.36
Rot. Bonds11

About ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate

ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate (PubChem CID 12018745) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
PubChem CID12018745
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1ccc(OCCCNc2ccccn2)cc1C#N
InChIInChI=1S/C23H29N3O3/c1-4-28-22(27)16-23(2,3)15-18-9-10-20(14-19(18)17-24)29-13-7-12-26-21-8-5-6-11-25-21/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H,25,26)
InChIKeyNRFVFTQGZIDTNA-UHFFFAOYSA-N
XLogP4.36
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate
CID 151177986
4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
CID 22978405
N-(3-butoxypropyl)pyridin-2-amine
CID 115569614
[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87797398
2-(pyridin-2-ylamino)ethyl 2-phenylacetate
CID 58460517
2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
CID 68558082
methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 21064625
ethyl 2-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54315824
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
ethyl 3-[(6-cyano-2-pyridinyl)amino]propanoate
CID 64589745
3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 22570254
methyl 2-[[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]methyl]octanoate
CID 22570317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate (CID 12018745) is ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate is CCOC(=O)CC(C)(C)Cc1ccc(OCCCNc2ccccn2)cc1C#N.
What is the InChIKey of ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
The InChIKey is NRFVFTQGZIDTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-28-22(27)16-23(2,3)15-18-9-10-20(14-19(18)17-24)29-13-7-12-26-21-8-5-6-11-25-21/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate has a molecular weight of 395.50 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 12018745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).