1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine

C21H35N3O3 — CID 111983349

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H35N3O3/c1-4-22-20(24-16-21(25)12-6-7-13-21)23-14-8-9-17-10-11-18(26-3)19(15-17)27-5-2/h10-11,15,25H,4-9,12-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyPWVRZIGXNMTVBN-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.89
Rot. Bonds10

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (PubChem CID 111983349) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
PubChem CID111983349
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCC1)NCCCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C21H35N3O3/c1-4-22-20(24-16-21(25)12-6-7-13-21)23-14-8-9-17-10-11-18(26-3)19(15-17)27-5-2/h10-11,15,25H,4-9,12-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyPWVRZIGXNMTVBN-UHFFFAOYSA-N
XLogP2.89
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.89
H-Bond Donors ≤ 53
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-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111245740
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111214355
2-(cyclopropylmethyl)-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574071
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111574269
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111574450
2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574738
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
2-[(2,3-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574255
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574725
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111574727
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine (CID 111983349) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCC1)NCCCc1ccc(OC)c(OCC)c1.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is PWVRZIGXNMTVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-4-22-20(24-16-21(25)12-6-7-13-21)23-14-8-9-17-10-11-18(26-3)19(15-17)27-5-2/h10-11,15,25H,4-9,12-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 111983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).