(Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine

C28H40F2N4 — CID 176971654

IUPAC(Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine
SMILES[H]/N=C(\C1=C(C)CCNC1)C1CCCCc2cc(C(=C/NC(C)C)/C=N/C)c(C(F)F)cc2C1C
InChIInChI=1S/C28H40F2N4/c1-17(2)34-15-21(14-32-5)24-12-20-8-6-7-9-22(19(4)23(20)13-25(24)28(29)30)27(31)26-16-33-11-10-18(26)3/h12-15,17,19,22,28,31,33-34H,6-11,16H2,1-5H3/b21-15+,31-27-,32-14+
InChIKeyJVRIDAICXSUVFG-XDVRBATISA-N
MW470.65 g/mol
LogP6.44
Rot. Bonds7

About (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine

(Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine (PubChem CID 176971654) has the molecular formula C28H40F2N4 and a molecular weight of 470.65 g/mol. Its IUPAC name is (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine
PubChem CID176971654
Molecular FormulaC28H40F2N4
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name(Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine
SMILES[H]/N=C(\C1=C(C)CCNC1)C1CCCCc2cc(C(=C/NC(C)C)/C=N/C)c(C(F)F)cc2C1C
InChIInChI=1S/C28H40F2N4/c1-17(2)34-15-21(14-32-5)24-12-20-8-6-7-9-22(19(4)23(20)13-25(24)28(29)30)27(31)26-16-33-11-10-18(26)3/h12-15,17,19,22,28,31,33-34H,6-11,16H2,1-5H3/b21-15+,31-27-,32-14+
InChIKeyJVRIDAICXSUVFG-XDVRBATISA-N
XLogP6.44
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine?
The IUPAC name of (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine (CID 176971654) is (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine is [H]/N=C(\C1=C(C)CCNC1)C1CCCCc2cc(C(=C/NC(C)C)/C=N/C)c(C(F)F)cc2C1C.
What is the InChIKey of (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine?
The InChIKey is JVRIDAICXSUVFG-XDVRBATISA-N. The full InChI is InChI=1S/C28H40F2N4/c1-17(2)34-15-21(14-32-5)24-12-20-8-6-7-9-22(19(4)23(20)13-25(24)28(29)30)27(31)26-16-33-11-10-18(26)3/h12-15,17,19,22,28,31,33-34H,6-11,16H2,1-5H3/b21-15+,31-27-,32-14+.
What are the key properties of (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine?
(Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine has a molecular weight of 470.65 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(difluoromethyl)-5-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridine-5-carboximidoyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl]-3-methylimino-N-propan-2-ylprop-1-en-1-amine is sourced from PubChem (CID 176971654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).