4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide

C22H30N2O2 — CID 168904062

IUPAC4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESC=Cc1ccc(CC(NC(=O)C2CCC(CN)CC2)C(C)=O)cc1C=C
InChIInChI=1S/C22H30N2O2/c1-4-18-9-8-17(12-19(18)5-2)13-21(15(3)25)24-22(26)20-10-6-16(14-23)7-11-20/h4-5,8-9,12,16,20-21H,1-2,6-7,10-11,13-14,23H2,3H3,(H,24,26)
InChIKeyHAFRJYGPULTVNP-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.35
Rot. Bonds8

About 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 168904062) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide
PubChem CID168904062
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESC=Cc1ccc(CC(NC(=O)C2CCC(CN)CC2)C(C)=O)cc1C=C
InChIInChI=1S/C22H30N2O2/c1-4-18-9-8-17(12-19(18)5-2)13-21(15(3)25)24-22(26)20-10-6-16(14-23)7-11-20/h4-5,8-9,12,16,20-21H,1-2,6-7,10-11,13-14,23H2,3H3,(H,24,26)
InChIKeyHAFRJYGPULTVNP-UHFFFAOYSA-N
XLogP3.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide (CID 168904062) is 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide is C=Cc1ccc(CC(NC(=O)C2CCC(CN)CC2)C(C)=O)cc1C=C.
What is the InChIKey of 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is HAFRJYGPULTVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-18-9-8-17(12-19(18)5-2)13-21(15(3)25)24-22(26)20-10-6-16(14-23)7-11-20/h4-5,8-9,12,16,20-21H,1-2,6-7,10-11,13-14,23H2,3H3,(H,24,26).
What are the key properties of 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 354.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[3,4-bis(ethenyl)phenyl]-3-oxobutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 168904062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).