1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

C17H26Cl2N4 — CID 111197632

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H26Cl2N4/c1-20-17(21-8-2-3-9-23-10-4-5-11-23)22-13-14-6-7-15(18)12-16(14)19/h6-7,12H,2-5,8-11,13H2,1H3,(H2,20,21,22)
InChIKeyNFINUBKIOQIZSB-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.53
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111197632) has the molecular formula C17H26Cl2N4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111197632
Molecular FormulaC17H26Cl2N4
Molecular Weight357.33 g/mol
Exact Mass356.15
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H26Cl2N4/c1-20-17(21-8-2-3-9-23-10-4-5-11-23)22-13-14-6-7-15(18)12-16(14)19/h6-7,12H,2-5,8-11,13H2,1H3,(H2,20,21,22)
InChIKeyNFINUBKIOQIZSB-UHFFFAOYSA-N
XLogP3.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.53
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-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111720515
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111198283
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111197488
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111762653
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111197632) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCCCCN1CCCC1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is NFINUBKIOQIZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4/c1-20-17(21-8-2-3-9-23-10-4-5-11-23)22-13-14-6-7-15(18)12-16(14)19/h6-7,12H,2-5,8-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 357.33 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111197632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).