[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate

C31H35ClN2O5 — CID 70214688

IUPAC[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
SMILESCOc1cccc(C(=O)N(C(=O)c2cc(C)cc(C)c2)N(C(=O)OC(Cl)c2ccc(C)cc2)C(C)(C)C)c1C
InChIInChI=1S/C31H35ClN2O5/c1-19-12-14-23(15-13-19)27(32)39-30(37)34(31(5,6)7)33(28(35)24-17-20(2)16-21(3)18-24)29(36)25-10-9-11-26(38-8)22(25)4/h9-18,27H,1-8H3
InChIKeySFKWNGOAKXARMG-UHFFFAOYSA-N
MW551.08 g/mol
LogP7.30
Rot. Bonds5

About [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate

[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate (PubChem CID 70214688) has the molecular formula C31H35ClN2O5 and a molecular weight of 551.08 g/mol. Its IUPAC name is [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate.

Molecular Properties

Compound Name[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
PubChem CID70214688
Molecular FormulaC31H35ClN2O5
Molecular Weight551.08 g/mol
Exact Mass550.22
IUPAC Name[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
SMILESCOc1cccc(C(=O)N(C(=O)c2cc(C)cc(C)c2)N(C(=O)OC(Cl)c2ccc(C)cc2)C(C)(C)C)c1C
InChIInChI=1S/C31H35ClN2O5/c1-19-12-14-23(15-13-19)27(32)39-30(37)34(31(5,6)7)33(28(35)24-17-20(2)16-21(3)18-24)29(36)25-10-9-11-26(38-8)22(25)4/h9-18,27H,1-8H3
InChIKeySFKWNGOAKXARMG-UHFFFAOYSA-N
XLogP7.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.08
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
CID 12033239
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate
CID 101132704
[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
CID 70216023
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 24971173
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70169817
benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate
CID 70218331
N'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 59016614

Frequently Asked Questions

What is the IUPAC name of [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate?
The IUPAC name of [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate (CID 70214688) is [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate.
What is the SMILES notation for [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate?
The canonical SMILES for [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate is COc1cccc(C(=O)N(C(=O)c2cc(C)cc(C)c2)N(C(=O)OC(Cl)c2ccc(C)cc2)C(C)(C)C)c1C.
What is the InChIKey of [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate?
The InChIKey is SFKWNGOAKXARMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O5/c1-19-12-14-23(15-13-19)27(32)39-30(37)34(31(5,6)7)33(28(35)24-17-20(2)16-21(3)18-24)29(36)25-10-9-11-26(38-8)22(25)4/h9-18,27H,1-8H3.
What are the key properties of [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate?
[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate has a molecular weight of 551.08 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate is sourced from PubChem (CID 70214688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).