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

C23H29FN6O — CID 137307657

IUPAC(E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCc1ccc(N2CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-16-2-8-19(9-3-16)30-12-10-23(15-25,11-13-30)28-14-20(22(27)31)21(26)29-18-6-4-17(24)5-7-18/h2-9,14,28H,10-13,15,25H2,1H3,(H2,26,29)(H2,27,31)/b20-14+
InChIKeyTYZWCUYSVSCTRJ-XSFVSMFZSA-N
MW424.52 g/mol
LogP2.08
Rot. Bonds7

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

(E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307657) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307657
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name(E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCc1ccc(N2CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-16-2-8-19(9-3-16)30-12-10-23(15-25,11-13-30)28-14-20(22(27)31)21(26)29-18-6-4-17(24)5-7-18/h2-9,14,28H,10-13,15,25H2,1H3,(H2,26,29)(H2,27,31)/b20-14+
InChIKeyTYZWCUYSVSCTRJ-XSFVSMFZSA-N
XLogP2.08
TPSA122.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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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Related Compounds

6-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-quinazolin-4-one
CID 136236980
(R)-2-Phenyl-6-(4-phenyl-piperazin-1-ylmethyl)-5,6-dihydro-3H-pyrimidin-4-one
CID 44381279
N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-3-(diaminomethylideneamino)propanamide
CID 118724970
N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide
CID 118724977
3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 24817289
(S)-2-Phenyl-6-(4-phenyl-piperazin-1-ylmethyl)-5,6-dihydro-3H-pyrimidin-4-one
CID 44381276
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(4-fluorophenyl)acetamide
CID 53143445
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(2,4-difluorophenyl)acetamide
CID 53143449
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(2,5-difluorophenyl)acetamide
CID 53143456
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(3-fluorophenyl)acetamide
CID 53143461
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(3,4-difluorophenyl)acetamide
CID 53143466
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(2-fluoro-4-methylphenyl)acetamide
CID 53143468

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307657) is (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is Cc1ccc(N2CCC(CN)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is TYZWCUYSVSCTRJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-16-2-8-19(9-3-16)30-12-10-23(15-25,11-13-30)28-14-20(22(27)31)21(26)29-18-6-4-17(24)5-7-18/h2-9,14,28H,10-13,15,25H2,1H3,(H2,26,29)(H2,27,31)/b20-14+.
What are the key properties of (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 424.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).