1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine

C28H41FN4 — CID 162432203

About 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine

1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine (PubChem CID 162432203) has the molecular formula C28H41FN4 and a molecular weight of 452.66 g/mol. Its IUPAC name is 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine
• PubChem CID: 162432203
• Molecular Formula: C28H41FN4
• Molecular Weight: 452.66 g/mol
• Exact Mass: 452.33
• IUPAC Name: 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine
• SMILES: C=C/C=C(C(=N/N(C)CC(=C)NC1CCCN(CC)C1)\C(C)C)/c1cc(F)cc(C2CC2)c1
• InChI: InChI=1S/C28H41FN4/c1-7-10-27(24-15-23(22-12-13-22)16-25(29)17-24)28(20(3)4)31-32(6)18-21(5)30-26-11-9-14-33(8-2)19-26/h7,10,15-17,20,22,26,30H,1,5,8-9,11-14,18-19H2,2-4,6H3/b27-10-,31-28-
• InChIKey: GGWBYWDFYCMFCU-MZUNAJTGSA-N
• XLogP: 5.80
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine?

The IUPAC name of 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine (CID 162432203) is 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine.

What is the SMILES notation for 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine?

The canonical SMILES for 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine is C=C/C=C(C(=N/N(C)CC(=C)NC1CCCN(CC)C1)\C(C)C)/c1cc(F)cc(C2CC2)c1.

What is the InChIKey of 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine?

The InChIKey is GGWBYWDFYCMFCU-MZUNAJTGSA-N. The full InChI is InChI=1S/C28H41FN4/c1-7-10-27(24-15-23(22-12-13-22)16-25(29)17-24)28(20(3)4)31-32(6)18-21(5)30-26-11-9-14-33(8-2)19-26/h7,10,15-17,20,22,26,30H,1,5,8-9,11-14,18-19H2,2-4,6H3/b27-10-,31-28-.

What are the key properties of 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine?

1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine has a molecular weight of 452.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine is sourced from PubChem (CID 162432203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).