2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine

C23H38N4O2 — CID 111414534

IUPAC2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H38N4O2/c1-3-24-23(25-15-22(28)18-29-17-20-7-8-20)26(2)16-19-9-11-21(12-10-19)27-13-5-4-6-14-27/h9-12,20,22,28H,3-8,13-18H2,1-2H3,(H,24,25)
InChIKeyBJYROWQRGQFSEZ-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.86
Rot. Bonds10

About 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine (PubChem CID 111414534) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
PubChem CID111414534
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H38N4O2/c1-3-24-23(25-15-22(28)18-29-17-20-7-8-20)26(2)16-19-9-11-21(12-10-19)27-13-5-4-6-14-27/h9-12,20,22,28H,3-8,13-18H2,1-2H3,(H,24,25)
InChIKeyBJYROWQRGQFSEZ-UHFFFAOYSA-N
XLogP2.86
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293244
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294938
2-[[ethylamino-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111414530
3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111985121
1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111519458
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111325621
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367293
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272960
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine (CID 111414534) is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine is CCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
The InChIKey is BJYROWQRGQFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-3-24-23(25-15-22(28)18-29-17-20-7-8-20)26(2)16-19-9-11-21(12-10-19)27-13-5-4-6-14-27/h9-12,20,22,28H,3-8,13-18H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111414534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).