1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H36ClN5O — CID 111316342

IUPAC1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(c1ccc(Cl)cc1)N1CCOCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H36ClN5O/c1-17(2)27-10-8-20(9-11-27)26-22(24-3)25-16-21(28-12-14-29-15-13-28)18-4-6-19(23)7-5-18/h4-7,17,20-21H,8-16H2,1-3H3,(H2,24,25,26)
InChIKeyILTUMLXFWWYJTH-UHFFFAOYSA-N
MW422.02 g/mol
LogP2.75
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316342) has the molecular formula C22H36ClN5O and a molecular weight of 422.02 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316342
Molecular FormulaC22H36ClN5O
Molecular Weight422.02 g/mol
Exact Mass421.26
IUPAC Name1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(c1ccc(Cl)cc1)N1CCOCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H36ClN5O/c1-17(2)27-10-8-20(9-11-27)26-22(24-3)25-16-21(28-12-14-29-15-13-28)18-4-6-19(23)7-5-18/h4-7,17,20-21H,8-16H2,1-3H3,(H2,24,25,26)
InChIKeyILTUMLXFWWYJTH-UHFFFAOYSA-N
XLogP2.75
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 52.75
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

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318567
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961619
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317760
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317859
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110990423
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018835
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111087097
1-butyl-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111151950
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909967
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234364
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111902135
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316342) is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCC(c1ccc(Cl)cc1)N1CCOCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ILTUMLXFWWYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O/c1-17(2)27-10-8-20(9-11-27)26-22(24-3)25-16-21(28-12-14-29-15-13-28)18-4-6-19(23)7-5-18/h4-7,17,20-21H,8-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 422.02 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).