(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one

C23H31ClN2O4 — CID 31716768

IUPAC(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc(Cl)c1OC
InChIInChI=1S/C23H31ClN2O4/c1-29-20-16-17(15-19(24)22(20)30-2)7-8-21(27)25-13-9-18(10-14-25)23(28)26-11-5-3-4-6-12-26/h7-8,15-16,18H,3-6,9-14H2,1-2H3/b8-7+
InChIKeyZRIUVDJZYLQDJR-BQYQJAHWSA-N
MW434.96 g/mol
LogP4.01
Rot. Bonds5

About (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 31716768) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID31716768
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc(Cl)c1OC
InChIInChI=1S/C23H31ClN2O4/c1-29-20-16-17(15-19(24)22(20)30-2)7-8-21(27)25-13-9-18(10-14-25)23(28)26-11-5-3-4-6-12-26/h7-8,15-16,18H,3-6,9-14H2,1-2H3/b8-7+
InChIKeyZRIUVDJZYLQDJR-BQYQJAHWSA-N
XLogP4.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one (CID 31716768) is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc(Cl)c1OC.
What is the InChIKey of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZRIUVDJZYLQDJR-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-29-20-16-17(15-19(24)22(20)30-2)7-8-21(27)25-13-9-18(10-14-25)23(28)26-11-5-3-4-6-12-26/h7-8,15-16,18H,3-6,9-14H2,1-2H3/b8-7+.
What are the key properties of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 434.96 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 31716768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).