N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

C31H37N3O5 — CID 136648311

IUPACN-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC
InChIInChI=1S/C31H37N3O5/c1-30(2,3)22-15-19(16-23(27(22)35)31(4,5)6)18-32-34-29(37)21-11-9-10-12-24(21)33-28(36)20-13-14-25(38-7)26(17-20)39-8/h9-18,35H,1-8H3,(H,33,36)(H,34,37)
InChIKeyMNROOOFRQTUFJQ-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.02
Rot. Bonds7

About N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 136648311) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID136648311
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC NameN-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC
InChIInChI=1S/C31H37N3O5/c1-30(2,3)22-15-19(16-23(27(22)35)31(4,5)6)18-32-34-29(37)21-11-9-10-12-24(21)33-28(36)20-13-14-25(38-7)26(17-20)39-8/h9-18,35H,1-8H3,(H,33,36)(H,34,37)
InChIKeyMNROOOFRQTUFJQ-UHFFFAOYSA-N
XLogP6.02
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141
3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6886720
N-[2-[[(2,5-dimethylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66638397
3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 66637894
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 136914355
N-[2-[[(Z)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 137101903
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
CID 23107297
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6906719
N-[2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 94831805
N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (CID 136648311) is N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccccc2C(=O)NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC.
What is the InChIKey of N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is MNROOOFRQTUFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-30(2,3)22-15-19(16-23(27(22)35)31(4,5)6)18-32-34-29(37)21-11-9-10-12-24(21)33-28(36)20-13-14-25(38-7)26(17-20)39-8/h9-18,35H,1-8H3,(H,33,36)(H,34,37).
What are the key properties of N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 531.65 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 136648311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).