N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide

C19H26N4O3 — CID 55787245

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESCCOc1ccc(C(C)NC(=O)CCNc2ncccn2)cc1OCC
InChIInChI=1S/C19H26N4O3/c1-4-25-16-8-7-15(13-17(16)26-5-2)14(3)23-18(24)9-12-22-19-20-10-6-11-21-19/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyHTZGBGAUEBTKBR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.95
Rot. Bonds10

About N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide

N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide (PubChem CID 55787245) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
PubChem CID55787245
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESCCOc1ccc(C(C)NC(=O)CCNc2ncccn2)cc1OCC
InChIInChI=1S/C19H26N4O3/c1-4-25-16-8-7-15(13-17(16)26-5-2)14(3)23-18(24)9-12-22-19-20-10-6-11-21-19/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyHTZGBGAUEBTKBR-UHFFFAOYSA-N
XLogP2.95
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119682959
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
4-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119267799
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 94448615
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 9437337
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 33142762
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide
CID 119683000

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide (CID 55787245) is N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide is CCOc1ccc(C(C)NC(=O)CCNc2ncccn2)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
The InChIKey is HTZGBGAUEBTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-4-25-16-8-7-15(13-17(16)26-5-2)14(3)23-18(24)9-12-22-19-20-10-6-11-21-19/h6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide has a molecular weight of 358.44 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide is sourced from PubChem (CID 55787245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).