4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol

C18H28N2O2 — CID 122527783

IUPAC4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol
SMILESC=C(O)C(Cc1ccc(/C(C)=N\OC(C)C)cc1)NC(C)C
InChIInChI=1S/C18H28N2O2/c1-12(2)19-18(15(6)21)11-16-7-9-17(10-8-16)14(5)20-22-13(3)4/h7-10,12-13,18-19,21H,6,11H2,1-5H3/b20-14-
InChIKeyBPOTZFLIZORIEG-ZHZULCJRSA-N
MW304.43 g/mol
LogP3.82
Rot. Bonds8

About 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol

4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol (PubChem CID 122527783) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol.

Molecular Properties

Compound Name4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol
PubChem CID122527783
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol
SMILESC=C(O)C(Cc1ccc(/C(C)=N\OC(C)C)cc1)NC(C)C
InChIInChI=1S/C18H28N2O2/c1-12(2)19-18(15(6)21)11-16-7-9-17(10-8-16)14(5)20-22-13(3)4/h7-10,12-13,18-19,21H,6,11H2,1-5H3/b20-14-
InChIKeyBPOTZFLIZORIEG-ZHZULCJRSA-N
XLogP3.82
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol?
The IUPAC name of 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol (CID 122527783) is 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol.
What is the SMILES notation for 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol?
The canonical SMILES for 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol is C=C(O)C(Cc1ccc(/C(C)=N\OC(C)C)cc1)NC(C)C.
What is the InChIKey of 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol?
The InChIKey is BPOTZFLIZORIEG-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12(2)19-18(15(6)21)11-16-7-9-17(10-8-16)14(5)20-22-13(3)4/h7-10,12-13,18-19,21H,6,11H2,1-5H3/b20-14-.
What are the key properties of 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol?
4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol has a molecular weight of 304.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]-3-(propan-2-ylamino)but-1-en-2-ol is sourced from PubChem (CID 122527783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).