1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea

C16H20N4O4 — CID 22845735

IUPAC1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
SMILESCNC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H20N4O4/c1-9(21)19-20(15(23)18-4)13-11-7-10(8-17)5-6-12(11)24-16(2,3)14(13)22/h5-7,13-14,22H,1-4H3,(H,18,23)(H,19,21)/t13-,14+/m0/s1
InChIKeyMGNGJNMEPJLQBE-UONOGXRCSA-N
MW332.36 g/mol
LogP0.82
Rot. Bonds1

About 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea

1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea (PubChem CID 22845735) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
PubChem CID22845735
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
SMILESCNC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H20N4O4/c1-9(21)19-20(15(23)18-4)13-11-7-10(8-17)5-6-12(11)24-16(2,3)14(13)22/h5-7,13-14,22H,1-4H3,(H,18,23)(H,19,21)/t13-,14+/m0/s1
InChIKeyMGNGJNMEPJLQBE-UONOGXRCSA-N
XLogP0.82
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea?
The IUPAC name of 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea (CID 22845735) is 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea.
What is the SMILES notation for 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea?
The canonical SMILES for 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea is CNC(=O)N(NC(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea?
The InChIKey is MGNGJNMEPJLQBE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-9(21)19-20(15(23)18-4)13-11-7-10(8-17)5-6-12(11)24-16(2,3)14(13)22/h5-7,13-14,22H,1-4H3,(H,18,23)(H,19,21)/t13-,14+/m0/s1.
What are the key properties of 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea?
1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea has a molecular weight of 332.36 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea is sourced from PubChem (CID 22845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).