N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide

C29H27Cl2N5O4 — CID 22113388

IUPACN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide
SMILESC/C(=N\O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1
InChIInChI=1S/C29H27Cl2N5O4/c1-17-10-11-19-6-5-9-25(28(19)33-17)40-16-22-23(30)12-13-24(27(22)31)36(3)26(37)15-32-29(38)34-21-8-4-7-20(14-21)18(2)35-39/h4-14,39H,15-16H2,1-3H3,(H2,32,34,38)/b35-18+
InChIKeyOPNDQNCNRQKVFI-MWBNBJEGSA-N
MW580.47 g/mol
LogP6.41
Rot. Bonds8

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide (PubChem CID 22113388) has the molecular formula C29H27Cl2N5O4 and a molecular weight of 580.47 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide
PubChem CID22113388
Molecular FormulaC29H27Cl2N5O4
Molecular Weight580.47 g/mol
Exact Mass579.14
IUPAC NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide
SMILESC/C(=N\O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1
InChIInChI=1S/C29H27Cl2N5O4/c1-17-10-11-19-6-5-9-25(28(19)33-17)40-16-22-23(30)12-13-24(27(22)31)36(3)26(37)15-32-29(38)34-21-8-4-7-20(14-21)18(2)35-39/h4-14,39H,15-16H2,1-3H3,(H2,32,34,38)/b35-18+
InChIKeyOPNDQNCNRQKVFI-MWBNBJEGSA-N
XLogP6.41
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide?
The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide (CID 22113388) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide.
What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide?
The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide is C/C(=N\O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)c1.
What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide?
The InChIKey is OPNDQNCNRQKVFI-MWBNBJEGSA-N. The full InChI is InChI=1S/C29H27Cl2N5O4/c1-17-10-11-19-6-5-9-25(28(19)33-17)40-16-22-23(30)12-13-24(27(22)31)36(3)26(37)15-32-29(38)34-21-8-4-7-20(14-21)18(2)35-39/h4-14,39H,15-16H2,1-3H3,(H2,32,34,38)/b35-18+.
What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide?
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide has a molecular weight of 580.47 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]-N-methylacetamide is sourced from PubChem (CID 22113388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).