(1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine

C28H35N3 — CID 166878144

IUPAC(1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine
SMILESC=C(C)N1CC=C(c2ccc3c(c2)C(Cc2cccc(C)c2)CCN/C3=C(/C)N)CC1
InChIInChI=1S/C28H35N3/c1-19(2)31-14-11-23(12-15-31)24-8-9-26-27(18-24)25(10-13-30-28(26)21(4)29)17-22-7-5-6-20(3)16-22/h5-9,11,16,18,25,30H,1,10,12-15,17,29H2,2-4H3/b28-21-
InChIKeyRPEUYOIEWHFJME-HFTWOUSFSA-N
MW413.61 g/mol
LogP5.58
Rot. Bonds4

About (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine

(1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine (PubChem CID 166878144) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine.

Molecular Properties

Compound Name(1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine
PubChem CID166878144
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Name(1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine
SMILESC=C(C)N1CC=C(c2ccc3c(c2)C(Cc2cccc(C)c2)CCN/C3=C(/C)N)CC1
InChIInChI=1S/C28H35N3/c1-19(2)31-14-11-23(12-15-31)24-8-9-26-27(18-24)25(10-13-30-28(26)21(4)29)17-22-7-5-6-20(3)16-22/h5-9,11,16,18,25,30H,1,10,12-15,17,29H2,2-4H3/b28-21-
InChIKeyRPEUYOIEWHFJME-HFTWOUSFSA-N
XLogP5.58
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine?
The IUPAC name of (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine (CID 166878144) is (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine.
What is the SMILES notation for (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine?
The canonical SMILES for (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine is C=C(C)N1CC=C(c2ccc3c(c2)C(Cc2cccc(C)c2)CCN/C3=C(/C)N)CC1.
What is the InChIKey of (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine?
The InChIKey is RPEUYOIEWHFJME-HFTWOUSFSA-N. The full InChI is InChI=1S/C28H35N3/c1-19(2)31-14-11-23(12-15-31)24-8-9-26-27(18-24)25(10-13-30-28(26)21(4)29)17-22-7-5-6-20(3)16-22/h5-9,11,16,18,25,30H,1,10,12-15,17,29H2,2-4H3/b28-21-.
What are the key properties of (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine?
(1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine has a molecular weight of 413.61 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5-[(3-methylphenyl)methyl]-7-(1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-1-ylidene]ethanamine is sourced from PubChem (CID 166878144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).