4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide

C20H27FN6O2 — CID 89224260

IUPAC4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide
SMILESC=N/C(=C\C=C(/N)c1cccc(F)c1)NC(=O)N(C)C1CCN(C(=O)NC)CC1
InChIInChI=1S/C20H27FN6O2/c1-23-18(8-7-17(22)14-5-4-6-15(21)13-14)25-20(29)26(3)16-9-11-27(12-10-16)19(28)24-2/h4-8,13,16H,1,9-12,22H2,2-3H3,(H,24,28)(H,25,29)/b17-7-,18-8+
InChIKeyLOIUXCDOATZINL-ZZDPWUPLSA-N
MW402.47 g/mol
LogP2.11
Rot. Bonds5

About 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide

4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide (PubChem CID 89224260) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide
PubChem CID89224260
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide
SMILESC=N/C(=C\C=C(/N)c1cccc(F)c1)NC(=O)N(C)C1CCN(C(=O)NC)CC1
InChIInChI=1S/C20H27FN6O2/c1-23-18(8-7-17(22)14-5-4-6-15(21)13-14)25-20(29)26(3)16-9-11-27(12-10-16)19(28)24-2/h4-8,13,16H,1,9-12,22H2,2-3H3,(H,24,28)(H,25,29)/b17-7-,18-8+
InChIKeyLOIUXCDOATZINL-ZZDPWUPLSA-N
XLogP2.11
TPSA103.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide (CID 89224260) is 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide is C=N/C(=C\C=C(/N)c1cccc(F)c1)NC(=O)N(C)C1CCN(C(=O)NC)CC1.
What is the InChIKey of 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide?
The InChIKey is LOIUXCDOATZINL-ZZDPWUPLSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-23-18(8-7-17(22)14-5-4-6-15(21)13-14)25-20(29)26(3)16-9-11-27(12-10-16)19(28)24-2/h4-8,13,16H,1,9-12,22H2,2-3H3,(H,24,28)(H,25,29)/b17-7-,18-8+.
What are the key properties of 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide?
4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 89224260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).