1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C17H27ClN4 — CID 111293709

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4/c1-4-19-17(20-12-16-6-5-11-21(16)2)22(3)13-14-7-9-15(18)10-8-14/h7-10,16H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyDNFIKLGULYJJSM-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.83
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111293709) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111293709
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4/c1-4-19-17(20-12-16-6-5-11-21(16)2)22(3)13-14-7-9-15(18)10-8-14/h7-10,16H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyDNFIKLGULYJJSM-UHFFFAOYSA-N
XLogP2.83
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111294587
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111294108
1-benzyl-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1-methylguanidine;hydroiodide
CID 110951543
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111293913
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111294138

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 111293709) is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC1CCCN1C)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is DNFIKLGULYJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-4-19-17(20-12-16-6-5-11-21(16)2)22(3)13-14-7-9-15(18)10-8-14/h7-10,16H,4-6,11-13H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 322.88 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111293709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).