3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide

C16H22ClNO — CID 177353211

IUPAC3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide
SMILESCC/C=C(\CCC)c1ccc(C(=O)N(C)C)cc1Cl
InChIInChI=1S/C16H22ClNO/c1-5-7-12(8-6-2)14-10-9-13(11-15(14)17)16(19)18(3)4/h7,9-11H,5-6,8H2,1-4H3/b12-7+
InChIKeyCBBNAIJTGUPGQE-KPKJPENVSA-N
MW279.81 g/mol
LogP4.64
Rot. Bonds5

About 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide

3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353211) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide
PubChem CID177353211
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide
SMILESCC/C=C(\CCC)c1ccc(C(=O)N(C)C)cc1Cl
InChIInChI=1S/C16H22ClNO/c1-5-7-12(8-6-2)14-10-9-13(11-15(14)17)16(19)18(3)4/h7,9-11H,5-6,8H2,1-4H3/b12-7+
InChIKeyCBBNAIJTGUPGQE-KPKJPENVSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide (CID 177353211) is 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide is CC/C=C(\CCC)c1ccc(C(=O)N(C)C)cc1Cl.
What is the InChIKey of 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide?
The InChIKey is CBBNAIJTGUPGQE-KPKJPENVSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-5-7-12(8-6-2)14-10-9-13(11-15(14)17)16(19)18(3)4/h7,9-11H,5-6,8H2,1-4H3/b12-7+.
What are the key properties of 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide?
3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide has a molecular weight of 279.81 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-hept-3-en-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).