propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate

C28H37N3O6 — CID 20596182

IUPACpropan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(OC(=O)NCCNC(=O)OC(C)C)CC1
InChIInChI=1S/C28H37N3O6/c1-20(2)36-26(33)29-17-18-30-27(34)37-22-13-15-28(16-14-22,21-9-5-4-6-10-21)19-31-25(32)23-11-7-8-12-24(23)35-3/h4-12,20,22H,13-19H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)
InChIKeyWDBQTXKPCJESRH-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.17
Rot. Bonds10

About propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate

propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate (PubChem CID 20596182) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
PubChem CID20596182
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Namepropan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(OC(=O)NCCNC(=O)OC(C)C)CC1
InChIInChI=1S/C28H37N3O6/c1-20(2)36-26(33)29-17-18-30-27(34)37-22-13-15-28(16-14-22,21-9-5-4-6-10-21)19-31-25(32)23-11-7-8-12-24(23)35-3/h4-12,20,22H,13-19H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)
InChIKeyWDBQTXKPCJESRH-UHFFFAOYSA-N
XLogP4.17
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate
CID 20596135
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(1-hydroxycyclohexyl)-N-methylcarbamate
CID 54069418
[4-[[(2-methoxybenzoyl)amino]methyl]-4-thiophen-3-ylcyclohexyl] N-(3-methoxypropyl)carbamate
CID 177371469
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
[4-[[1-(2-methoxyphenyl)propa-1,2-dienylamino]methyl]-4-phenylcyclohexyl] N-(1-hydroxypropan-2-yl)carbamate
CID 176532275
[(1R,3S)-3-[[(2-methoxybenzoyl)amino]methyl]-3-phenylcyclohexyl] acetate
CID 54173169
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622
prop-2-enyl N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]-N-methylcarbamate
CID 18009457

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate (CID 20596182) is propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate is COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(OC(=O)NCCNC(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate?
The InChIKey is WDBQTXKPCJESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-20(2)36-26(33)29-17-18-30-27(34)37-22-13-15-28(16-14-22,21-9-5-4-6-10-21)19-31-25(32)23-11-7-8-12-24(23)35-3/h4-12,20,22H,13-19H2,1-3H3,(H,29,33)(H,30,34)(H,31,32).
What are the key properties of propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate?
propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 20596182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).