2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C23H41N5O — CID 111317952

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H41N5O/c1-6-24-23(26-21-12-15-28(16-13-21)19(2)3)25-18-20-8-10-22(11-9-20)29-17-7-14-27(4)5/h8-11,19,21H,6-7,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyZPCJIMJZCLQDCI-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.94
Rot. Bonds10

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317952) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317952
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H41N5O/c1-6-24-23(26-21-12-15-28(16-13-21)19(2)3)25-18-20-8-10-22(11-9-20)29-17-7-14-27(4)5/h8-11,19,21H,6-7,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyZPCJIMJZCLQDCI-UHFFFAOYSA-N
XLogP2.94
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319044
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111838042
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317711
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017072

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317952) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ZPCJIMJZCLQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-6-24-23(26-21-12-15-28(16-13-21)19(2)3)25-18-20-8-10-22(11-9-20)29-17-7-14-27(4)5/h8-11,19,21H,6-7,12-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).