1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C21H34ClN5O — CID 111415281

IUPAC1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C21H34ClN5O/c1-23-21(24-8-11-26-9-3-2-4-10-26)25-17-20(27-12-14-28-15-13-27)18-6-5-7-19(22)16-18/h5-7,16,20H,2-4,8-15,17H2,1H3,(H2,23,24,25)
InChIKeyMDYVLTNJMNXEMO-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.36
Rot. Bonds7

About 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415281) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415281
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C21H34ClN5O/c1-23-21(24-8-11-26-9-3-2-4-10-26)25-17-20(27-12-14-28-15-13-27)18-6-5-7-19(22)16-18/h5-7,16,20H,2-4,8-15,17H2,1H3,(H2,23,24,25)
InChIKeyMDYVLTNJMNXEMO-UHFFFAOYSA-N
XLogP2.36
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978911
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416341
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111087097
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313025
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353834
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410103
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111415281) is 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(\NCCN1CCCCC1)NCC(c1cccc(Cl)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is MDYVLTNJMNXEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-23-21(24-8-11-26-9-3-2-4-10-26)25-17-20(27-12-14-28-15-13-27)18-6-5-7-19(22)16-18/h5-7,16,20H,2-4,8-15,17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 407.99 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).