[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate

C25H30ClN3O6 — CID 57450490

IUPAC[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate
SMILESCOc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)NC2(OC(C)=O)CCCCC2)cc1OC
InChIInChI=1S/C25H30ClN3O6/c1-15-9-8-10-18(26)22(15)28-24(32)27-19-14-21(34-4)20(33-3)13-17(19)23(31)29-25(35-16(2)30)11-6-5-7-12-25/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,29,31)(H2,27,28,32)
InChIKeyDQXMFFZPXMGLGH-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.26
Rot. Bonds7

About [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate

[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate (PubChem CID 57450490) has the molecular formula C25H30ClN3O6 and a molecular weight of 503.98 g/mol. Its IUPAC name is [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate
PubChem CID57450490
Molecular FormulaC25H30ClN3O6
Molecular Weight503.98 g/mol
Exact Mass503.18
IUPAC Name[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate
SMILESCOc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)NC2(OC(C)=O)CCCCC2)cc1OC
InChIInChI=1S/C25H30ClN3O6/c1-15-9-8-10-18(26)22(15)28-24(32)27-19-14-21(34-4)20(33-3)13-17(19)23(31)29-25(35-16(2)30)11-6-5-7-12-25/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,29,31)(H2,27,28,32)
InChIKeyDQXMFFZPXMGLGH-UHFFFAOYSA-N
XLogP5.26
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate?
The IUPAC name of [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate (CID 57450490) is [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate.
What is the SMILES notation for [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate?
The canonical SMILES for [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate is COc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)NC2(OC(C)=O)CCCCC2)cc1OC.
What is the InChIKey of [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate?
The InChIKey is DQXMFFZPXMGLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6/c1-15-9-8-10-18(26)22(15)28-24(32)27-19-14-21(34-4)20(33-3)13-17(19)23(31)29-25(35-16(2)30)11-6-5-7-12-25/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,29,31)(H2,27,28,32).
What are the key properties of [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate?
[1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate has a molecular weight of 503.98 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]-4,5-dimethoxybenzoyl]amino]cyclohexyl] acetate is sourced from PubChem (CID 57450490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).