4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide

C22H28FN5 — CID 129229549

IUPAC4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide
SMILESC/C=c1/ccn(Cc2ccc(/C(N)=N/C3CCNCC3)cc2F)/c1=C/C=N/C
InChIInChI=1S/C22H28FN5/c1-3-16-9-13-28(21(16)8-10-25-2)15-18-5-4-17(14-20(18)23)22(24)27-19-6-11-26-12-7-19/h3-5,8-10,13-14,19,26H,6-7,11-12,15H2,1-2H3,(H2,24,27)/b16-3-,21-8+,25-10+
InChIKeyHNQNLMJRKZMBQZ-MOCSGSONSA-N
MW381.50 g/mol
LogP1.41
Rot. Bonds5

About 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide

4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide (PubChem CID 129229549) has the molecular formula C22H28FN5 and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide
PubChem CID129229549
Molecular FormulaC22H28FN5
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide
SMILESC/C=c1/ccn(Cc2ccc(/C(N)=N/C3CCNCC3)cc2F)/c1=C/C=N/C
InChIInChI=1S/C22H28FN5/c1-3-16-9-13-28(21(16)8-10-25-2)15-18-5-4-17(14-20(18)23)22(24)27-19-6-11-26-12-7-19/h3-5,8-10,13-14,19,26H,6-7,11-12,15H2,1-2H3,(H2,24,27)/b16-3-,21-8+,25-10+
InChIKeyHNQNLMJRKZMBQZ-MOCSGSONSA-N
XLogP1.41
TPSA67.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide?
The IUPAC name of 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide (CID 129229549) is 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide.
What is the SMILES notation for 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide?
The canonical SMILES for 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide is C/C=c1/ccn(Cc2ccc(/C(N)=N/C3CCNCC3)cc2F)/c1=C/C=N/C.
What is the InChIKey of 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide?
The InChIKey is HNQNLMJRKZMBQZ-MOCSGSONSA-N. The full InChI is InChI=1S/C22H28FN5/c1-3-16-9-13-28(21(16)8-10-25-2)15-18-5-4-17(14-20(18)23)22(24)27-19-6-11-26-12-7-19/h3-5,8-10,13-14,19,26H,6-7,11-12,15H2,1-2H3,(H2,24,27)/b16-3-,21-8+,25-10+.
What are the key properties of 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide?
4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide has a molecular weight of 381.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluoro-N'-piperidin-4-ylbenzenecarboximidamide is sourced from PubChem (CID 129229549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).