3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine

C42H51IN6O4 — CID 158136521

About 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine

3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine (PubChem CID 158136521) has the molecular formula C42H51IN6O4 and a molecular weight of 830.81 g/mol. Its IUPAC name is 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine.

Molecular Properties

• Compound Name: 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine
• PubChem CID: 158136521
• Molecular Formula: C42H51IN6O4
• Molecular Weight: 830.81 g/mol
• Exact Mass: 830.30
• IUPAC Name: 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine
• SMILES: C#CCN.Cc1ccc(CN(C(=O)Nc2ccc(C#CCN)cc2)C2CCCC2)o1.Cc1ccc(CN(C(=O)Nc2ccc(I)cc2)C2CCCC2)o1
• InChI: InChI=1S/C21H25N3O2.C18H21IN2O2.C3H5N/c1-16-8-13-20(26-16)15-24(19-6-2-3-7-19)21(25)23-18-11-9-17(10-12-18)5-4-14-22;1-13-6-11-17(23-13)12-21(16-4-2-3-5-16)18(22)20-15-9-7-14(19)8-10-15;1-2-3-4/h8-13,19H,2-3,6-7,14-15,22H2,1H3,(H,23,25);6-11,16H,2-5,12H2,1H3,(H,20,22);1H,3-4H2
• InChIKey: FTKJMFXHWLBTJD-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 143.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.81
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine?

The IUPAC name of 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine (CID 158136521) is 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine.

What is the SMILES notation for 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine?

The canonical SMILES for 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine is C#CCN.Cc1ccc(CN(C(=O)Nc2ccc(C#CCN)cc2)C2CCCC2)o1.Cc1ccc(CN(C(=O)Nc2ccc(I)cc2)C2CCCC2)o1.

What is the InChIKey of 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine?

The InChIKey is FTKJMFXHWLBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C18H21IN2O2.C3H5N/c1-16-8-13-20(26-16)15-24(19-6-2-3-7-19)21(25)23-18-11-9-17(10-12-18)5-4-14-22;1-13-6-11-17(23-13)12-21(16-4-2-3-5-16)18(22)20-15-9-7-14(19)8-10-15;1-2-3-4/h8-13,19H,2-3,6-7,14-15,22H2,1H3,(H,23,25);6-11,16H,2-5,12H2,1H3,(H,20,22);1H,3-4H2.

What are the key properties of 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine?

3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine has a molecular weight of 830.81 g/mol, XLogP of 8.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-aminoprop-1-ynyl)phenyl]-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea;1-cyclopentyl-3-(4-iodophenyl)-1-[(5-methylfuran-2-yl)methyl]urea;prop-2-yn-1-amine is sourced from PubChem (CID 158136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).