N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide

C33H40FN3O2 — CID 129090385

IUPACN-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide
SMILESCCN(C=O)/C(CCCc1ccc(-c2cccc(CC=O)c2F)cc1)=N\N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40FN3O2/c1-6-37(24-39)31(35-36(5)23-26-15-19-29(20-16-26)33(2,3)4)12-7-9-25-13-17-27(18-14-25)30-11-8-10-28(21-22-38)32(30)34/h8,10-11,13-20,22,24H,6-7,9,12,21,23H2,1-5H3/b35-31-
InChIKeyCTIFMOQJHJBZGI-LLZINOMRSA-N
MW529.70 g/mol
LogP6.78
Rot. Bonds12

About N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide

N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide (PubChem CID 129090385) has the molecular formula C33H40FN3O2 and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide.

Molecular Properties

Compound NameN-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide
PubChem CID129090385
Molecular FormulaC33H40FN3O2
Molecular Weight529.70 g/mol
Exact Mass529.31
IUPAC NameN-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide
SMILESCCN(C=O)/C(CCCc1ccc(-c2cccc(CC=O)c2F)cc1)=N\N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40FN3O2/c1-6-37(24-39)31(35-36(5)23-26-15-19-29(20-16-26)33(2,3)4)12-7-9-25-13-17-27(18-14-25)30-11-8-10-28(21-22-38)32(30)34/h8,10-11,13-20,22,24H,6-7,9,12,21,23H2,1-5H3/b35-31-
InChIKeyCTIFMOQJHJBZGI-LLZINOMRSA-N
XLogP6.78
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
The IUPAC name of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide (CID 129090385) is N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide.
What is the SMILES notation for N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
The canonical SMILES for N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide is CCN(C=O)/C(CCCc1ccc(-c2cccc(CC=O)c2F)cc1)=N\N(C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
The InChIKey is CTIFMOQJHJBZGI-LLZINOMRSA-N. The full InChI is InChI=1S/C33H40FN3O2/c1-6-37(24-39)31(35-36(5)23-26-15-19-29(20-16-26)33(2,3)4)12-7-9-25-13-17-27(18-14-25)30-11-8-10-28(21-22-38)32(30)34/h8,10-11,13-20,22,24H,6-7,9,12,21,23H2,1-5H3/b35-31-.
What are the key properties of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide has a molecular weight of 529.70 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-3-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide is sourced from PubChem (CID 129090385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).