1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C18H31ClN4 — CID 111882777

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NCCc1ccccc1Cl
InChIInChI=1S/C18H31ClN4/c1-15(2)23(4)14-8-7-12-21-18(20-3)22-13-11-16-9-5-6-10-17(16)19/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyLOAZDOLEZCIIKW-UHFFFAOYSA-N
MW338.93 g/mol
LogP3.17
Rot. Bonds9

About 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 111882777) has the molecular formula C18H31ClN4 and a molecular weight of 338.93 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID111882777
Molecular FormulaC18H31ClN4
Molecular Weight338.93 g/mol
Exact Mass338.22
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NCCc1ccccc1Cl
InChIInChI=1S/C18H31ClN4/c1-15(2)23(4)14-8-7-12-21-18(20-3)22-13-11-16-9-5-6-10-17(16)19/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyLOAZDOLEZCIIKW-UHFFFAOYSA-N
XLogP3.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111169076
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950133
methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111883231
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
CID 111227154
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111214321
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 111882777) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is C/N=C(\NCCCCN(C)C(C)C)NCCc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is LOAZDOLEZCIIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4/c1-15(2)23(4)14-8-7-12-21-18(20-3)22-13-11-16-9-5-6-10-17(16)19/h5-6,9-10,15H,7-8,11-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 338.93 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 111882777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).