(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C26H33FN6O — CID 137307553

IUPAC(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(c2cccc(C3CC3)c2)CC1
InChIInChI=1S/C26H33FN6O/c1-30-17-26(11-13-33(14-12-26)22-4-2-3-19(15-22)18-5-6-18)31-16-23(25(29)34)24(28)32-21-9-7-20(27)8-10-21/h2-4,7-10,15-16,18,30-31H,5-6,11-14,17H2,1H3,(H2,28,32)(H2,29,34)/b23-16+
InChIKeyNFPRLRKKRGFZRH-XQNSMLJCSA-N
MW464.59 g/mol
LogP2.91
Rot. Bonds9

About (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307553) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307553
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(c2cccc(C3CC3)c2)CC1
InChIInChI=1S/C26H33FN6O/c1-30-17-26(11-13-33(14-12-26)22-4-2-3-19(15-22)18-5-6-18)31-16-23(25(29)34)24(28)32-21-9-7-20(27)8-10-21/h2-4,7-10,15-16,18,30-31H,5-6,11-14,17H2,1H3,(H2,28,32)(H2,29,34)/b23-16+
InChIKeyNFPRLRKKRGFZRH-XQNSMLJCSA-N
XLogP2.91
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307553) is (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is CNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(c2cccc(C3CC3)c2)CC1.
What is the InChIKey of (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is NFPRLRKKRGFZRH-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H33FN6O/c1-30-17-26(11-13-33(14-12-26)22-4-2-3-19(15-22)18-5-6-18)31-16-23(25(29)34)24(28)32-21-9-7-20(27)8-10-21/h2-4,7-10,15-16,18,30-31H,5-6,11-14,17H2,1H3,(H2,28,32)(H2,29,34)/b23-16+.
What are the key properties of (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 464.59 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).