3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C23H39N5O4 — CID 111312952

IUPAC3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCC(=O)NC(C)C
InChIInChI=1S/C23H39N5O4/c1-6-24-23(25-10-9-22(29)27-17(2)3)26-16-19(28-11-13-32-14-12-28)18-7-8-20(30-4)21(15-18)31-5/h7-8,15,17,19H,6,9-14,16H2,1-5H3,(H,27,29)(H2,24,25,26)
InChIKeyYPZBMZSMFPVCLF-UHFFFAOYSA-N
MW449.60 g/mol
LogP1.55
Rot. Bonds11

About 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111312952) has the molecular formula C23H39N5O4 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111312952
Molecular FormulaC23H39N5O4
Molecular Weight449.60 g/mol
Exact Mass449.30
IUPAC Name3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCC(=O)NC(C)C
InChIInChI=1S/C23H39N5O4/c1-6-24-23(25-10-9-22(29)27-17(2)3)26-16-19(28-11-13-32-14-12-28)18-7-8-20(30-4)21(15-18)31-5/h7-8,15,17,19H,6,9-14,16H2,1-5H3,(H,27,29)(H2,24,25,26)
InChIKeyYPZBMZSMFPVCLF-UHFFFAOYSA-N
XLogP1.55
TPSA96.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124419
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312882
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941467
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111313102
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188188
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313055
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111312854
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778624
1-(3-cyclopropylpropyl)-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 111795530
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111313148
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111313145

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111312952) is 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is YPZBMZSMFPVCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4/c1-6-24-23(25-10-9-22(29)27-17(2)3)26-16-19(28-11-13-32-14-12-28)18-7-8-20(30-4)21(15-18)31-5/h7-8,15,17,19H,6,9-14,16H2,1-5H3,(H,27,29)(H2,24,25,26).
What are the key properties of 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 449.60 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111312952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).