2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide

C19H21ClN4O3 — CID 71460873

IUPAC2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIInChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
InChIKeyNRJRCKIOCQMNMC-BHGWPJFGSA-N
MW388.86 g/mol
LogP3.69
Rot. Bonds5

About 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide

2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide (PubChem CID 71460873) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide
PubChem CID71460873
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIInChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
InChIKeyNRJRCKIOCQMNMC-BHGWPJFGSA-N
XLogP3.69
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide (CID 71460873) is 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1.
What is the InChIKey of 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide?
The InChIKey is NRJRCKIOCQMNMC-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+.
What are the key properties of 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide?
2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide has a molecular weight of 388.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide is sourced from PubChem (CID 71460873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).