N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide

C22H43N3O2 — CID 138651636

IUPACN-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide
SMILESC=C(NCCCC)C(CCC(=O)NCCCC)NC(=O)C(CC)CCCC
InChIInChI=1S/C22H43N3O2/c1-6-10-13-19(9-4)22(27)25-20(18(5)23-16-11-7-2)14-15-21(26)24-17-12-8-3/h19-20,23H,5-17H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyAWALYVNJCQTEBU-UHFFFAOYSA-N
MW381.61 g/mol
LogP4.29
Rot. Bonds17

About N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide

N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide (PubChem CID 138651636) has the molecular formula C22H43N3O2 and a molecular weight of 381.61 g/mol. Its IUPAC name is N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide
PubChem CID138651636
Molecular FormulaC22H43N3O2
Molecular Weight381.61 g/mol
Exact Mass381.34
IUPAC NameN-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide
SMILESC=C(NCCCC)C(CCC(=O)NCCCC)NC(=O)C(CC)CCCC
InChIInChI=1S/C22H43N3O2/c1-6-10-13-19(9-4)22(27)25-20(18(5)23-16-11-7-2)14-15-21(26)24-17-12-8-3/h19-20,23H,5-17H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyAWALYVNJCQTEBU-UHFFFAOYSA-N
XLogP4.29
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide?
The IUPAC name of N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide (CID 138651636) is N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide.
What is the SMILES notation for N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide?
The canonical SMILES for N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide is C=C(NCCCC)C(CCC(=O)NCCCC)NC(=O)C(CC)CCCC.
What is the InChIKey of N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide?
The InChIKey is AWALYVNJCQTEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O2/c1-6-10-13-19(9-4)22(27)25-20(18(5)23-16-11-7-2)14-15-21(26)24-17-12-8-3/h19-20,23H,5-17H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide?
N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide has a molecular weight of 381.61 g/mol, XLogP of 4.29, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide is sourced from PubChem (CID 138651636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).