N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide

C20H32N4O3 — CID 111679982

IUPACN-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C20H32N4O3/c1-15(27-18-10-6-9-17(13-18)26-3)14-23-20(21-2)22-12-11-19(25)24-16-7-4-5-8-16/h6,9-10,13,15-16H,4-5,7-8,11-12,14H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyUPAXETJXGDXLDW-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.08
Rot. Bonds9

About N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide

N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111679982) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111679982
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC NameN-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C20H32N4O3/c1-15(27-18-10-6-9-17(13-18)26-3)14-23-20(21-2)22-12-11-19(25)24-16-7-4-5-8-16/h6,9-10,13,15-16H,4-5,7-8,11-12,14H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyUPAXETJXGDXLDW-UHFFFAOYSA-N
XLogP2.08
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.08
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

N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
CID 111686358
3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111679911
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111679511
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111685953
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679477
N-[3-(cyclohexylamino)-3-oxopropyl]-3-methoxybenzamide
CID 17226027

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111679982) is N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCCC1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is UPAXETJXGDXLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-15(27-18-10-6-9-17(13-18)26-3)14-23-20(21-2)22-12-11-19(25)24-16-7-4-5-8-16/h6,9-10,13,15-16H,4-5,7-8,11-12,14H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 376.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111679982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).