3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide

C21H36N4O3 — CID 111298171

IUPAC3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H36N4O3/c1-6-13-23-20(26)12-14-24-21(22-7-2)25-16(5)17-10-11-18(27-8-3)19(15-17)28-9-4/h10-11,15-16H,6-9,12-14H2,1-5H3,(H,23,26)(H2,22,24,25)
InChIKeyZNLYIVGPNKXWPX-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.02
Rot. Bonds12

About 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide

3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide (PubChem CID 111298171) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
PubChem CID111298171
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H36N4O3/c1-6-13-23-20(26)12-14-24-21(22-7-2)25-16(5)17-10-11-18(27-8-3)19(15-17)28-9-4/h10-11,15-16H,6-9,12-14H2,1-5H3,(H,23,26)(H2,22,24,25)
InChIKeyZNLYIVGPNKXWPX-UHFFFAOYSA-N
XLogP3.02
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
CID 111298445
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111298481
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
4-[[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111297829
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
N-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111297563

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The IUPAC name of 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide (CID 111298171) is 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide is CCCNC(=O)CC/N=C(\NCC)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The InChIKey is ZNLYIVGPNKXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-6-13-23-20(26)12-14-24-21(22-7-2)25-16(5)17-10-11-18(27-8-3)19(15-17)28-9-4/h10-11,15-16H,6-9,12-14H2,1-5H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide has a molecular weight of 392.54 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide is sourced from PubChem (CID 111298171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).