1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C25H38IN5O2 — CID 111869087

About 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111869087) has the molecular formula C25H38IN5O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111869087
• Molecular Formula: C25H38IN5O2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: CC(C)Oc1ccc(N/C(=N/Cc2cccnc2N(C)C)NCCCOCC2CC2)cc1.I
• InChI: InChI=1S/C25H37N5O2.HI/c1-19(2)32-23-12-10-22(11-13-23)29-25(27-15-6-16-31-18-20-8-9-20)28-17-21-7-5-14-26-24(21)30(3)4;/h5,7,10-14,19-20H,6,8-9,15-18H2,1-4H3,(H2,27,28,29);1H
• InChIKey: XVYFYLUTPQLNLP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111869087) is 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(=N/Cc2cccnc2N(C)C)NCCCOCC2CC2)cc1.I.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is XVYFYLUTPQLNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2.HI/c1-19(2)32-23-12-10-22(11-13-23)29-25(27-15-6-16-31-18-20-8-9-20)28-17-21-7-5-14-26-24(21)30(3)4;/h5,7,10-14,19-20H,6,8-9,15-18H2,1-4H3,(H2,27,28,29);1H.

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111869087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).