methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate

C23H25N3O5 — CID 17178384

IUPACmethyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-31-23(30)18-9-7-16(8-10-18)21(28)25-26-22(29)17-11-13-19(14-12-17)24-20(27)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyLAEMAAQVXXCLPW-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.07
Rot. Bonds5

About methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate

methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate (PubChem CID 17178384) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
PubChem CID17178384
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H25N3O5/c1-31-23(30)18-9-7-16(8-10-18)21(28)25-26-22(29)17-11-13-19(14-12-17)24-20(27)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyLAEMAAQVXXCLPW-UHFFFAOYSA-N
XLogP3.07
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
N-[4-(methylaminocarbamoyl)phenyl]cyclobutanecarboxamide
CID 177007541
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1013445
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate (CID 17178384) is methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate?
The InChIKey is LAEMAAQVXXCLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-23(30)18-9-7-16(8-10-18)21(28)25-26-22(29)17-11-13-19(14-12-17)24-20(27)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate?
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 17178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).