1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine

C24H33ClN4O — CID 111319496

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NC(C)c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O/c1-3-26-24(28-18(2)22-6-4-5-7-23(22)25)27-16-19-8-10-21(11-9-19)29-14-12-20(17-30)13-15-29/h4-11,18,20,30H,3,12-17H2,1-2H3,(H2,26,27,28)
InChIKeyGGRIDFZGWXHCLT-UHFFFAOYSA-N
MW429.01 g/mol
LogP4.36
Rot. Bonds7

About 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine

1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine (PubChem CID 111319496) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
PubChem CID111319496
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NC(C)c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O/c1-3-26-24(28-18(2)22-6-4-5-7-23(22)25)27-16-19-8-10-21(11-9-19)29-14-12-20(17-30)13-15-29/h4-11,18,20,30H,3,12-17H2,1-2H3,(H2,26,27,28)
InChIKeyGGRIDFZGWXHCLT-UHFFFAOYSA-N
XLogP4.36
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 111378174
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 111195607
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 110999732
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982582
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340075
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169571
1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111109746
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370970
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791998
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111319468
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211372

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine (CID 111319496) is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCC(CO)CC2)cc1)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The InChIKey is GGRIDFZGWXHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O/c1-3-26-24(28-18(2)22-6-4-5-7-23(22)25)27-16-19-8-10-21(11-9-19)29-14-12-20(17-30)13-15-29/h4-11,18,20,30H,3,12-17H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine has a molecular weight of 429.01 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine is sourced from PubChem (CID 111319496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).