4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide

C31H37N5O2 — CID 15787905

IUPAC4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(/C(C)=N/NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C31H37N5O2/c1-20(33-35-28(37)22-12-16-24(17-13-22)30(3,4)5)26-10-9-11-27(32-26)21(2)34-36-29(38)23-14-18-25(19-15-23)31(6,7)8/h9-19H,1-8H3,(H,35,37)(H,36,38)/b33-20+,34-21+
InChIKeyCBMRZDZBUSVFAE-ZLINXINUSA-N
MW511.67 g/mol
LogP5.98
Rot. Bonds6

About 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide

4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide (PubChem CID 15787905) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
PubChem CID15787905
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(/C(C)=N/NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C31H37N5O2/c1-20(33-35-28(37)22-12-16-24(17-13-22)30(3,4)5)26-10-9-11-27(32-26)21(2)34-36-29(38)23-14-18-25(19-15-23)31(6,7)8/h9-19H,1-8H3,(H,35,37)(H,36,38)/b33-20+,34-21+
InChIKeyCBMRZDZBUSVFAE-ZLINXINUSA-N
XLogP5.98
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[1-[6-[N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
CID 155923428
chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide
CID 50912725
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
4-tert-butyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135445579
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
N-[1-(4-tert-butylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4836871
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793
4-tert-butyl-N-[4-[[1-(4-phenylphenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3370740
N-[(E)-1-[6-[(E)-C-methyl-N-(propanoylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]propanamide;dihydrochloride
CID 172954645
N-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]pyridine-3-carboxamide
CID 20843946
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-(quinolin-8-ylsulfanylmethyl)benzamide
CID 5045046

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide (CID 15787905) is 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(/C(C)=N/NC(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide?
The InChIKey is CBMRZDZBUSVFAE-ZLINXINUSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-20(33-35-28(37)22-12-16-24(17-13-22)30(3,4)5)26-10-9-11-27(32-26)21(2)34-36-29(38)23-14-18-25(19-15-23)31(6,7)8/h9-19H,1-8H3,(H,35,37)(H,36,38)/b33-20+,34-21+.
What are the key properties of 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide?
4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide is sourced from PubChem (CID 15787905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).