N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide

C32H41N5O4 — CID 136653060

About N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide

N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide (PubChem CID 136653060) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide
• PubChem CID: 136653060
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide
• SMILES: CCCCOc1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4ccc[nH]4)cc3)CC2)cc(OCCCC)c1O
• InChI: InChI=1S/C32H41N5O4/c1-3-5-20-40-28-22-24(23-29(31(28)39)41-21-6-4-2)9-14-30(38)37-18-16-36(17-19-37)26-12-10-25(11-13-26)35-32(33)27-8-7-15-34-27/h7-15,22-23,34,39H,3-6,16-21H2,1-2H3,(H2,33,35)
• InChIKey: JERXIMAIQMMUHF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 116.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide?

The IUPAC name of N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide (CID 136653060) is N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide.

What is the SMILES notation for N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide?

The canonical SMILES for N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide is CCCCOc1cc(C=CC(=O)N2CCN(c3ccc(/N=C(\N)c4ccc[nH]4)cc3)CC2)cc(OCCCC)c1O.

What is the InChIKey of N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide?

The InChIKey is JERXIMAIQMMUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-3-5-20-40-28-22-24(23-29(31(28)39)41-21-6-4-2)9-14-30(38)37-18-16-36(17-19-37)26-12-10-25(11-13-26)35-32(33)27-8-7-15-34-27/h7-15,22-23,34,39H,3-6,16-21H2,1-2H3,(H2,33,35).

What are the key properties of N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide?

N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide has a molecular weight of 559.71 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 136653060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).