1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C19H42N4O — CID 111714935

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C19H42N4O/c1-8-20-19(21-10-11-23(16(4)5)17(6)7)22-14-18(9-12-24)13-15(2)3/h15-18,24H,8-14H2,1-7H3,(H2,20,21,22)
InChIKeyNWEPWLHCTGMHDF-UHFFFAOYSA-N
MW342.57 g/mol
LogP2.70
Rot. Bonds12

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111714935) has the molecular formula C19H42N4O and a molecular weight of 342.57 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111714935
Molecular FormulaC19H42N4O
Molecular Weight342.57 g/mol
Exact Mass342.34
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C19H42N4O/c1-8-20-19(21-10-11-23(16(4)5)17(6)7)22-14-18(9-12-24)13-15(2)3/h15-18,24H,8-14H2,1-7H3,(H2,20,21,22)
InChIKeyNWEPWLHCTGMHDF-UHFFFAOYSA-N
XLogP2.70
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 52.70
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'}

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Related Compounds

1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-prop-2-ynylguanidine
CID 111715430
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(2-methylpropyl)guanidine
CID 111714547
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111714842
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714768
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111714935) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is NWEPWLHCTGMHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N4O/c1-8-20-19(21-10-11-23(16(4)5)17(6)7)22-14-18(9-12-24)13-15(2)3/h15-18,24H,8-14H2,1-7H3,(H2,20,21,22).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 342.57 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111714935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).