4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine

C27H38N2O — CID 143109995

IUPAC4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine
SMILESC=CC1=C(/C=C\COC(C)(C)CC(C)NCCc2ccccc2)N=C(C)C=C(C)C1
InChIInChI=1S/C27H38N2O/c1-7-25-19-21(2)18-22(3)29-26(25)14-11-17-30-27(5,6)20-23(4)28-16-15-24-12-9-8-10-13-24/h7-14,18,23,28H,1,15-17,19-20H2,2-6H3/b14-11-
InChIKeyVKLABAJMFWYFCC-KAMYIIQDSA-N
MW406.61 g/mol
LogP6.20
Rot. Bonds11

About 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine

4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine (PubChem CID 143109995) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine.

Molecular Properties

Compound Name4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine
PubChem CID143109995
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine
SMILESC=CC1=C(/C=C\COC(C)(C)CC(C)NCCc2ccccc2)N=C(C)C=C(C)C1
InChIInChI=1S/C27H38N2O/c1-7-25-19-21(2)18-22(3)29-26(25)14-11-17-30-27(5,6)20-23(4)28-16-15-24-12-9-8-10-13-24/h7-14,18,23,28H,1,15-17,19-20H2,2-6H3/b14-11-
InChIKeyVKLABAJMFWYFCC-KAMYIIQDSA-N
XLogP6.20
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine with MolForge

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Related Compounds

5-ethoxy-7-phenyl-2,3-dihydro-1H-1,4-diazepine
CID 12834621
6-methyl-4-phenyl-7-piperidin-4-yloxy-3,4-dihydro-2H-azepin-5-amine
CID 134567919
ethyl (2Z,4Z)-2-[1-(2-phenylethylamino)ethenyl]hexa-2,4-dienimidate
CID 143033221
(4E)-4-benzyl-2-[2-(cyclooctatetraenyl)ethoxy]-3,11-diazabicyclo[6.5.0]trideca-1(8),2,4-triene
CID 145481594
2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate
CID 145481633
5-methyl-3-[(6-methyl-2,7-dihydrooxepin-3-yl)methyl]-6-phenyl-2,7-dihydro-1H-1,4-diazepine
CID 156046798

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine?
The IUPAC name of 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine (CID 143109995) is 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine.
What is the SMILES notation for 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine?
The canonical SMILES for 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine is C=CC1=C(/C=C\COC(C)(C)CC(C)NCCc2ccccc2)N=C(C)C=C(C)C1.
What is the InChIKey of 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine?
The InChIKey is VKLABAJMFWYFCC-KAMYIIQDSA-N. The full InChI is InChI=1S/C27H38N2O/c1-7-25-19-21(2)18-22(3)29-26(25)14-11-17-30-27(5,6)20-23(4)28-16-15-24-12-9-8-10-13-24/h7-14,18,23,28H,1,15-17,19-20H2,2-6H3/b14-11-.
What are the key properties of 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine?
4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine has a molecular weight of 406.61 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3-ethenyl-5,7-dimethyl-4H-azepin-2-yl)prop-2-enoxy]-4-methyl-N-(2-phenylethyl)pentan-2-amine is sourced from PubChem (CID 143109995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).