N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide

C28H29N3O2 — CID 143348872

IUPACN-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide
SMILESC=C(O)c1ccc(N(C=O)/N=C(C)\C(C)=C\c2ccc(CCc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C28H29N3O2/c1-20(21(2)30-31(19-32)28-16-12-26(13-17-28)22(3)33)18-25-8-6-23(7-9-25)4-5-24-10-14-27(29)15-11-24/h6-19,33H,3-5,29H2,1-2H3/b20-18+,30-21-
InChIKeyUYLPWCTZXUSSSE-QWAPULMKSA-N
MW439.56 g/mol
LogP6.02
Rot. Bonds9

About N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide

N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide (PubChem CID 143348872) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide
PubChem CID143348872
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide
SMILESC=C(O)c1ccc(N(C=O)/N=C(C)\C(C)=C\c2ccc(CCc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C28H29N3O2/c1-20(21(2)30-31(19-32)28-16-12-26(13-17-28)22(3)33)18-25-8-6-23(7-9-25)4-5-24-10-14-27(29)15-11-24/h6-19,33H,3-5,29H2,1-2H3/b20-18+,30-21-
InChIKeyUYLPWCTZXUSSSE-QWAPULMKSA-N
XLogP6.02
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide?
The IUPAC name of N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide (CID 143348872) is N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide.
What is the SMILES notation for N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide?
The canonical SMILES for N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide is C=C(O)c1ccc(N(C=O)/N=C(C)\C(C)=C\c2ccc(CCc3ccc(N)cc3)cc2)cc1.
What is the InChIKey of N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide?
The InChIKey is UYLPWCTZXUSSSE-QWAPULMKSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20(21(2)30-31(19-32)28-16-12-26(13-17-28)22(3)33)18-25-8-6-23(7-9-25)4-5-24-10-14-27(29)15-11-24/h6-19,33H,3-5,29H2,1-2H3/b20-18+,30-21-.
What are the key properties of N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide?
N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide has a molecular weight of 439.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-4-[4-[2-(4-aminophenyl)ethyl]phenyl]-3-methylbut-3-en-2-ylidene]amino]-N-[4-(1-hydroxyethenyl)phenyl]formamide is sourced from PubChem (CID 143348872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).