N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine

C25H39FN2 — CID 167265239

IUPACN-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine
SMILESC=CC/N=C(\C)c1cc(C(C)CCN(CCC)CCCF)c(C)cc1C(=C)C
InChIInChI=1S/C25H39FN2/c1-8-13-27-22(7)25-18-24(21(6)17-23(25)19(3)4)20(5)11-16-28(14-9-2)15-10-12-26/h8,17-18,20H,1,3,9-16H2,2,4-7H3/b27-22+
InChIKeyLSYZVCCIPXODON-HPNDGRJYSA-N
MW386.60 g/mol
LogP6.59
Rot. Bonds13

About N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine

N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine (PubChem CID 167265239) has the molecular formula C25H39FN2 and a molecular weight of 386.60 g/mol. Its IUPAC name is N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine
PubChem CID167265239
Molecular FormulaC25H39FN2
Molecular Weight386.60 g/mol
Exact Mass386.31
IUPAC NameN-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine
SMILESC=CC/N=C(\C)c1cc(C(C)CCN(CCC)CCCF)c(C)cc1C(=C)C
InChIInChI=1S/C25H39FN2/c1-8-13-27-22(7)25-18-24(21(6)17-23(25)19(3)4)20(5)11-16-28(14-9-2)15-10-12-26/h8,17-18,20H,1,3,9-16H2,2,4-7H3/b27-22+
InChIKeyLSYZVCCIPXODON-HPNDGRJYSA-N
XLogP6.59
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine?
The IUPAC name of N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine (CID 167265239) is N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine.
What is the SMILES notation for N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine?
The canonical SMILES for N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine is C=CC/N=C(\C)c1cc(C(C)CCN(CCC)CCCF)c(C)cc1C(=C)C.
What is the InChIKey of N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine?
The InChIKey is LSYZVCCIPXODON-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H39FN2/c1-8-13-27-22(7)25-18-24(21(6)17-23(25)19(3)4)20(5)11-16-28(14-9-2)15-10-12-26/h8,17-18,20H,1,3,9-16H2,2,4-7H3/b27-22+.
What are the key properties of N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine?
N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine has a molecular weight of 386.60 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine is sourced from PubChem (CID 167265239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).