1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H38N4O2 — CID 111715153

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C23H38N4O2/c1-4-24-23(26-16-20(10-12-28)13-18(2)3)25-15-19-7-5-8-21(14-19)17-27-11-6-9-22(27)29/h5,7-8,14,18,20,28H,4,6,9-13,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyJJNHVCMZYGDYQO-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.91
Rot. Bonds11

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111715153) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111715153
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C23H38N4O2/c1-4-24-23(26-16-20(10-12-28)13-18(2)3)25-15-19-7-5-8-21(14-19)17-27-11-6-9-22(27)29/h5,7-8,14,18,20,28H,4,6,9-13,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyJJNHVCMZYGDYQO-UHFFFAOYSA-N
XLogP2.91
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111935617
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935616
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
1-ethyl-3-(6-methylheptan-2-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111172979
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111678175
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111681402
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111010614
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111401399
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111715153) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is JJNHVCMZYGDYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-4-24-23(26-16-20(10-12-28)13-18(2)3)25-15-19-7-5-8-21(14-19)17-27-11-6-9-22(27)29/h5,7-8,14,18,20,28H,4,6,9-13,15-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111715153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).