3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

C21H35N5O3 — CID 111309270

IUPAC3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C21H35N5O3/c1-4-10-23-20(27)9-11-24-21(22-2)25-16-19(26-12-14-29-15-13-26)17-5-7-18(28-3)8-6-17/h5-8,19H,4,9-16H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyLOKVZVBDTUJJHU-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.15
Rot. Bonds10

About 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111309270) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID111309270
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C21H35N5O3/c1-4-10-23-20(27)9-11-24-21(22-2)25-16-19(26-12-14-29-15-13-26)17-5-7-18(28-3)8-6-17/h5-8,19H,4,9-16H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyLOKVZVBDTUJJHU-UHFFFAOYSA-N
XLogP1.15
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111309411
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111312829
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
2-[[ethylamino-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N-propylacetamide
CID 111309840
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pent-3-enylguanidine;hydroiodide
CID 111587956
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111347076
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (CID 111309270) is 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCOCC1.
What is the InChIKey of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is LOKVZVBDTUJJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-4-10-23-20(27)9-11-24-21(22-2)25-16-19(26-12-14-29-15-13-26)17-5-7-18(28-3)8-6-17/h5-8,19H,4,9-16H2,1-3H3,(H,23,27)(H2,22,24,25).
What are the key properties of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 405.54 g/mol, XLogP of 1.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).