1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine

C21H36N4O2 — CID 110928006

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCN(CC)C1CC1
InChIInChI=1S/C21H36N4O2/c1-4-25(19-9-10-19)15-14-23-21(22-13-6-16-27-5-2)24-17-18-7-11-20(26-3)12-8-18/h7-8,11-12,19H,4-6,9-10,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyGQMRWEWIXUYLOV-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.64
Rot. Bonds13

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine

1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 110928006) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID110928006
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCN(CC)C1CC1
InChIInChI=1S/C21H36N4O2/c1-4-25(19-9-10-19)15-14-23-21(22-13-6-16-27-5-2)24-17-18-7-11-20(26-3)12-8-18/h7-8,11-12,19H,4-6,9-10,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyGQMRWEWIXUYLOV-UHFFFAOYSA-N
XLogP2.64
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 95781624
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111456348
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110927169
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110062404

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine (CID 110928006) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCN(CC)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is GQMRWEWIXUYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-25(19-9-10-19)15-14-23-21(22-13-6-16-27-5-2)24-17-18-7-11-20(26-3)12-8-18/h7-8,11-12,19H,4-6,9-10,13-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110928006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).