[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate

C25H31BClN3O5 — CID 155589547

IUPAC[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate
SMILESCOc1ccc(Cl)cc1C(=O)NCCCc1ccc(B(NC(=O)NC2CCCCC2)OC=O)cc1
InChIInChI=1S/C25H31BClN3O5/c1-34-23-14-13-20(27)16-22(23)24(32)28-15-5-6-18-9-11-19(12-10-18)26(35-17-31)30-25(33)29-21-7-3-2-4-8-21/h9-14,16-17,21H,2-8,15H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyVCMRGRVQUCYXCK-UHFFFAOYSA-N
MW499.80 g/mol
LogP3.21
Rot. Bonds11

About [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate

[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate (PubChem CID 155589547) has the molecular formula C25H31BClN3O5 and a molecular weight of 499.80 g/mol. Its IUPAC name is [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate.

Molecular Properties

Compound Name[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate
PubChem CID155589547
Molecular FormulaC25H31BClN3O5
Molecular Weight499.80 g/mol
Exact Mass499.20
IUPAC Name[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate
SMILESCOc1ccc(Cl)cc1C(=O)NCCCc1ccc(B(NC(=O)NC2CCCCC2)OC=O)cc1
InChIInChI=1S/C25H31BClN3O5/c1-34-23-14-13-20(27)16-22(23)24(32)28-15-5-6-18-9-11-19(12-10-18)26(35-17-31)30-25(33)29-21-7-3-2-4-8-21/h9-14,16-17,21H,2-8,15H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyVCMRGRVQUCYXCK-UHFFFAOYSA-N
XLogP3.21
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.80
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane
CID 170028747
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-N-[2-[4-[(4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 3082214
5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
CID 22418104
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
5-chloro-2-methoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 16890087
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
CID 171391674
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403

Frequently Asked Questions

What is the IUPAC name of [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate?
The IUPAC name of [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate (CID 155589547) is [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate.
What is the SMILES notation for [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate?
The canonical SMILES for [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate is COc1ccc(Cl)cc1C(=O)NCCCc1ccc(B(NC(=O)NC2CCCCC2)OC=O)cc1.
What is the InChIKey of [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate?
The InChIKey is VCMRGRVQUCYXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BClN3O5/c1-34-23-14-13-20(27)16-22(23)24(32)28-15-5-6-18-9-11-19(12-10-18)26(35-17-31)30-25(33)29-21-7-3-2-4-8-21/h9-14,16-17,21H,2-8,15H2,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate?
[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate has a molecular weight of 499.80 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate is sourced from PubChem (CID 155589547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).