N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

C21H23N3O4 — CID 1013895

IUPACN-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C21H23N3O4/c1-13-3-4-14(2)18(11-13)28-12-19(25)23-24-21(27)16-7-9-17(10-8-16)22-20(26)15-5-6-15/h3-4,7-11,15H,5-6,12H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyTXXLIASNYGDGJE-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.49
Rot. Bonds6

About N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 1013895) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID1013895
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C21H23N3O4/c1-13-3-4-14(2)18(11-13)28-12-19(25)23-24-21(27)16-7-9-17(10-8-16)22-20(26)15-5-6-15/h3-4,7-11,15H,5-6,12H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyTXXLIASNYGDGJE-UHFFFAOYSA-N
XLogP2.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 1013895) is N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1.
What is the InChIKey of N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is TXXLIASNYGDGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-3-4-14(2)18(11-13)28-12-19(25)23-24-21(27)16-7-9-17(10-8-16)22-20(26)15-5-6-15/h3-4,7-11,15H,5-6,12H2,1-2H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 1013895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).