(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide

C19H34N2O2 — CID 11198073

IUPAC(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide
SMILESCCCCCCCCC/C=C(\C)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C19H34N2O2/c1-3-4-5-6-7-8-9-10-13-16(2)18(22)21-17-14-11-12-15-20-19(17)23/h13,17H,3-12,14-15H2,1-2H3,(H,20,23)(H,21,22)/b16-13+/t17-/m0/s1
InChIKeyCZMHFYKCZQFKHU-MAUBAPBLSA-N
MW322.49 g/mol
LogP3.86
Rot. Bonds10

About (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide

(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide (PubChem CID 11198073) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide
PubChem CID11198073
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide
SMILESCCCCCCCCC/C=C(\C)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C19H34N2O2/c1-3-4-5-6-7-8-9-10-13-16(2)18(22)21-17-14-11-12-15-20-19(17)23/h13,17H,3-12,14-15H2,1-2H3,(H,20,23)(H,21,22)/b16-13+/t17-/m0/s1
InChIKeyCZMHFYKCZQFKHU-MAUBAPBLSA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide?
The IUPAC name of (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide (CID 11198073) is (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide is CCCCCCCCC/C=C(\C)C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide?
The InChIKey is CZMHFYKCZQFKHU-MAUBAPBLSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-3-4-5-6-7-8-9-10-13-16(2)18(22)21-17-14-11-12-15-20-19(17)23/h13,17H,3-12,14-15H2,1-2H3,(H,20,23)(H,21,22)/b16-13+/t17-/m0/s1.
What are the key properties of (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide?
(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide has a molecular weight of 322.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide is sourced from PubChem (CID 11198073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).