(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C23H32FN7O — CID 137307571

IUPAC(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESC=N/C=C\C(C)=C(/C)N1CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CC1
InChIInChI=1S/C23H32FN7O/c1-16(8-11-28-3)17(2)31-12-9-23(15-25,10-13-31)29-14-20(22(27)32)21(26)30-19-6-4-18(24)5-7-19/h4-8,11,14,29H,3,9-10,12-13,15,25H2,1-2H3,(H2,26,30)(H2,27,32)/b11-8-,17-16+,20-14+
InChIKeyFGALJSPKUARVMQ-RLJMHEQYSA-N
MW441.56 g/mol
LogP2.07
Rot. Bonds9

About (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307571) has the molecular formula C23H32FN7O and a molecular weight of 441.56 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307571
Molecular FormulaC23H32FN7O
Molecular Weight441.56 g/mol
Exact Mass441.27
IUPAC Name(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESC=N/C=C\C(C)=C(/C)N1CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CC1
InChIInChI=1S/C23H32FN7O/c1-16(8-11-28-3)17(2)31-12-9-23(15-25,10-13-31)29-14-20(22(27)32)21(26)30-19-6-4-18(24)5-7-19/h4-8,11,14,29H,3,9-10,12-13,15,25H2,1-2H3,(H2,26,30)(H2,27,32)/b11-8-,17-16+,20-14+
InChIKeyFGALJSPKUARVMQ-RLJMHEQYSA-N
XLogP2.07
TPSA135.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307571) is (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is C=N/C=C\C(C)=C(/C)N1CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is FGALJSPKUARVMQ-RLJMHEQYSA-N. The full InChI is InChI=1S/C23H32FN7O/c1-16(8-11-28-3)17(2)31-12-9-23(15-25,10-13-31)29-14-20(22(27)32)21(26)30-19-6-4-18(24)5-7-19/h4-8,11,14,29H,3,9-10,12-13,15,25H2,1-2H3,(H2,26,30)(H2,27,32)/b11-8-,17-16+,20-14+.
What are the key properties of (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 441.56 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).