1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine

C27H42F2N4 — CID 143683318

IUPAC1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine
SMILESC=C(C1=CCC=N1)N(Cc1ccc(C)c(C(C)(F)F)c1)C1CCCC(NCC)CC1C.CN
InChIInChI=1S/C26H37F2N3.CH5N/c1-6-29-22-9-7-11-25(19(3)15-22)31(20(4)24-10-8-14-30-24)17-21-13-12-18(2)23(16-21)26(5,27)28;1-2/h10,12-14,16,19,22,25,29H,4,6-9,11,15,17H2,1-3,5H3;2H2,1H3
InChIKeyGDLJAVFWBSKWGS-UHFFFAOYSA-N
MW460.66 g/mol
LogP5.91
Rot. Bonds8

About 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine

1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine (PubChem CID 143683318) has the molecular formula C27H42F2N4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine.

Molecular Properties

Compound Name1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine
PubChem CID143683318
Molecular FormulaC27H42F2N4
Molecular Weight460.66 g/mol
Exact Mass460.34
IUPAC Name1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine
SMILESC=C(C1=CCC=N1)N(Cc1ccc(C)c(C(C)(F)F)c1)C1CCCC(NCC)CC1C.CN
InChIInChI=1S/C26H37F2N3.CH5N/c1-6-29-22-9-7-11-25(19(3)15-22)31(20(4)24-10-8-14-30-24)17-21-13-12-18(2)23(16-21)26(5,27)28;1-2/h10,12-14,16,19,22,25,29H,4,6-9,11,15,17H2,1-3,5H3;2H2,1H3
InChIKeyGDLJAVFWBSKWGS-UHFFFAOYSA-N
XLogP5.91
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine?
The IUPAC name of 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine (CID 143683318) is 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine.
What is the SMILES notation for 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine?
The canonical SMILES for 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine is C=C(C1=CCC=N1)N(Cc1ccc(C)c(C(C)(F)F)c1)C1CCCC(NCC)CC1C.CN.
What is the InChIKey of 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine?
The InChIKey is GDLJAVFWBSKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N3.CH5N/c1-6-29-22-9-7-11-25(19(3)15-22)31(20(4)24-10-8-14-30-24)17-21-13-12-18(2)23(16-21)26(5,27)28;1-2/h10,12-14,16,19,22,25,29H,4,6-9,11,15,17H2,1-3,5H3;2H2,1H3.
What are the key properties of 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine?
1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine has a molecular weight of 460.66 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-(1,1-difluoroethyl)-4-methylphenyl]methyl]-4-N-ethyl-2-methyl-1-N-[1-(3H-pyrrol-5-yl)ethenyl]cycloheptane-1,4-diamine;methanamine is sourced from PubChem (CID 143683318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).