N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine

C25H34FN5 — CID 143376425

IUPACN-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine
SMILESC=N/C=C\C(=N/CNC1CC1)\C(C)=C(\N=C(/C)C1CCN(C)CC1)c1cccc(F)c1
InChIInChI=1S/C25H34FN5/c1-18(24(10-13-27-3)29-17-28-23-8-9-23)25(21-6-5-7-22(26)16-21)30-19(2)20-11-14-31(4)15-12-20/h5-7,10,13,16,20,23,28H,3,8-9,11-12,14-15,17H2,1-2,4H3/b13-10-,25-18+,29-24+,30-19+
InChIKeyGAUMVSGAULWXDU-SMLLXTNNSA-N
MW423.58 g/mol
LogP4.72
Rot. Bonds9

About N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine

N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine (PubChem CID 143376425) has the molecular formula C25H34FN5 and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine
PubChem CID143376425
Molecular FormulaC25H34FN5
Molecular Weight423.58 g/mol
Exact Mass423.28
IUPAC NameN-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine
SMILESC=N/C=C\C(=N/CNC1CC1)\C(C)=C(\N=C(/C)C1CCN(C)CC1)c1cccc(F)c1
InChIInChI=1S/C25H34FN5/c1-18(24(10-13-27-3)29-17-28-23-8-9-23)25(21-6-5-7-22(26)16-21)30-19(2)20-11-14-31(4)15-12-20/h5-7,10,13,16,20,23,28H,3,8-9,11-12,14-15,17H2,1-2,4H3/b13-10-,25-18+,29-24+,30-19+
InChIKeyGAUMVSGAULWXDU-SMLLXTNNSA-N
XLogP4.72
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine?
The IUPAC name of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine (CID 143376425) is N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine.
What is the SMILES notation for N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine?
The canonical SMILES for N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine is C=N/C=C\C(=N/CNC1CC1)\C(C)=C(\N=C(/C)C1CCN(C)CC1)c1cccc(F)c1.
What is the InChIKey of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine?
The InChIKey is GAUMVSGAULWXDU-SMLLXTNNSA-N. The full InChI is InChI=1S/C25H34FN5/c1-18(24(10-13-27-3)29-17-28-23-8-9-23)25(21-6-5-7-22(26)16-21)30-19(2)20-11-14-31(4)15-12-20/h5-7,10,13,16,20,23,28H,3,8-9,11-12,14-15,17H2,1-2,4H3/b13-10-,25-18+,29-24+,30-19+.
What are the key properties of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine?
N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine has a molecular weight of 423.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine is sourced from PubChem (CID 143376425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).