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

C22H39N5O — CID 111371237

IUPAC1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCCN1CCCCC1C
InChIInChI=1S/C22H39N5O/c1-4-23-22(25-13-7-16-27-15-6-5-8-19(27)2)26-18-20-9-11-21(12-10-20)24-14-17-28-3/h9-12,19,24H,4-8,13-18H2,1-3H3,(H2,23,25,26)
InChIKeyTXJNVWBTRGCLCS-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.06
Rot. Bonds11

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

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371237) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371237
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCCN1CCCCC1C
InChIInChI=1S/C22H39N5O/c1-4-23-22(25-13-7-16-27-15-6-5-8-19(27)2)26-18-20-9-11-21(12-10-20)24-14-17-28-3/h9-12,19,24H,4-8,13-18H2,1-3H3,(H2,23,25,26)
InChIKeyTXJNVWBTRGCLCS-UHFFFAOYSA-N
XLogP3.06
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
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

methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110942852
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370323
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370970
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110940002
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370675
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
1-ethyl-3-(5-methoxypentyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371594
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110940001
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371237) is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is TXJNVWBTRGCLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-4-23-22(25-13-7-16-27-15-6-5-8-19(27)2)26-18-20-9-11-21(12-10-20)24-14-17-28-3/h9-12,19,24H,4-8,13-18H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 389.59 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).