2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine

C14H22ClN3 — CID 111127093

IUPAC2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCc1ccccc1Cl)NC(C)C
InChIInChI=1S/C14H22ClN3/c1-4-16-14(18-11(2)3)17-10-9-12-7-5-6-8-13(12)15/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyWQSPBRPIMBXDAQ-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine

2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111127093) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111127093
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCc1ccccc1Cl)NC(C)C
InChIInChI=1S/C14H22ClN3/c1-4-16-14(18-11(2)3)17-10-9-12-7-5-6-8-13(12)15/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyWQSPBRPIMBXDAQ-UHFFFAOYSA-N
XLogP2.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-chloro-N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]benzamide
CID 111123905
2-[2-(2,4-dimethylphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125202
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111882398
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125766
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111882583
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine (CID 111127093) is 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CCc1ccccc1Cl)NC(C)C.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is WQSPBRPIMBXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-4-16-14(18-11(2)3)17-10-9-12-7-5-6-8-13(12)15/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 267.80 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111127093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).