2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C22H39N5 — CID 111388110

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCCN1CCC(C)CC1
InChIInChI=1S/C22H39N5/c1-5-23-22(24-12-7-13-27-14-10-19(2)11-15-27)25-17-20-8-6-9-21(16-20)18-26(3)4/h6,8-9,16,19H,5,7,10-15,17-18H2,1-4H3,(H2,23,24,25)
InChIKeyXBBKSUYALVNPSB-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.93
Rot. Bonds9

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111388110) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111388110
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCCN1CCC(C)CC1
InChIInChI=1S/C22H39N5/c1-5-23-22(24-12-7-13-27-14-10-19(2)11-15-27)25-17-20-8-6-9-21(16-20)18-26(3)4/h6,8-9,16,19H,5,7,10-15,17-18H2,1-4H3,(H2,23,24,25)
InChIKeyXBBKSUYALVNPSB-UHFFFAOYSA-N
XLogP2.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146863
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111248979
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386806
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111387719
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387408
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387231
2-benzyl-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110952588
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249867
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111388110) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCCCN1CCC(C)CC1.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is XBBKSUYALVNPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-5-23-22(24-12-7-13-27-14-10-19(2)11-15-27)25-17-20-8-6-9-21(16-20)18-26(3)4/h6,8-9,16,19H,5,7,10-15,17-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111388110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).