3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide

C16H24N4O2 — CID 152926964

IUPAC3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide
SMILESNCCC(=O)NC1CCC(CC(=O)/C=C/c2cnc[nH]2)CC1
InChIInChI=1S/C16H24N4O2/c17-8-7-16(22)20-13-3-1-12(2-4-13)9-15(21)6-5-14-10-18-11-19-14/h5-6,10-13H,1-4,7-9,17H2,(H,18,19)(H,20,22)/b6-5+
InChIKeyUKEUCSRAOMTCEC-AATRIKPKSA-N
MW304.39 g/mol
LogP1.41
Rot. Bonds7

About 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide

3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide (PubChem CID 152926964) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide
PubChem CID152926964
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide
SMILESNCCC(=O)NC1CCC(CC(=O)/C=C/c2cnc[nH]2)CC1
InChIInChI=1S/C16H24N4O2/c17-8-7-16(22)20-13-3-1-12(2-4-13)9-15(21)6-5-14-10-18-11-19-14/h5-6,10-13H,1-4,7-9,17H2,(H,18,19)(H,20,22)/b6-5+
InChIKeyUKEUCSRAOMTCEC-AATRIKPKSA-N
XLogP1.41
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
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 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide?
The IUPAC name of 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide (CID 152926964) is 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide?
The canonical SMILES for 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide is NCCC(=O)NC1CCC(CC(=O)/C=C/c2cnc[nH]2)CC1.
What is the InChIKey of 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide?
The InChIKey is UKEUCSRAOMTCEC-AATRIKPKSA-N. The full InChI is InChI=1S/C16H24N4O2/c17-8-7-16(22)20-13-3-1-12(2-4-13)9-15(21)6-5-14-10-18-11-19-14/h5-6,10-13H,1-4,7-9,17H2,(H,18,19)(H,20,22)/b6-5+.
What are the key properties of 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide?
3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide has a molecular weight of 304.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide is sourced from PubChem (CID 152926964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).