1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine

C24H40N4O2 — CID 111797540

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCCOCC1CC1
InChIInChI=1S/C24H40N4O2/c1-4-25-24(26-14-6-16-30-18-19-8-9-19)27-17-21-7-5-15-28(2)23(21)20-10-12-22(29-3)13-11-20/h10-13,19,21,23H,4-9,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyNZUWWFNQCKYTTO-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.45
Rot. Bonds11

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

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine (PubChem CID 111797540) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
PubChem CID111797540
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCCOCC1CC1
InChIInChI=1S/C24H40N4O2/c1-4-25-24(26-14-6-16-30-18-19-8-9-19)27-17-21-7-5-15-28(2)23(21)20-10-12-22(29-3)13-11-20/h10-13,19,21,23H,4-9,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyNZUWWFNQCKYTTO-UHFFFAOYSA-N
XLogP3.45
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
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

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111797539
1-cyclopropyl-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790864
1-ethyl-3-(3-methoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790441
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796465
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111796464
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111637738
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111393030
1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471495
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine
CID 111814540
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111789635
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111414872

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine (CID 111797540) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCCN(C)C1c1ccc(OC)cc1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
The InChIKey is NZUWWFNQCKYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-4-25-24(26-14-6-16-30-18-19-8-9-19)27-17-21-7-5-15-28(2)23(21)20-10-12-22(29-3)13-11-20/h10-13,19,21,23H,4-9,14-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine has a molecular weight of 416.61 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111797540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).