(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide

C31H39N3O2 — CID 144978696

IUPAC(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide
SMILESCCCCC(CCC)Oc1ccc(-c2ccc(NC(=O)/C(N)=C/NCc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H39N3O2/c1-4-6-8-28(7-5-2)36-29-19-15-26(16-20-29)25-13-17-27(18-14-25)34-31(35)30(32)22-33-21-24-11-9-23(3)10-12-24/h9-20,22,28,33H,4-8,21,32H2,1-3H3,(H,34,35)/b30-22-
InChIKeyLSFKDSKXWMACCF-SWKFRHMKSA-N
MW485.67 g/mol
LogP6.93
Rot. Bonds13

About (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide

(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide (PubChem CID 144978696) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide
PubChem CID144978696
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide
SMILESCCCCC(CCC)Oc1ccc(-c2ccc(NC(=O)/C(N)=C/NCc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H39N3O2/c1-4-6-8-28(7-5-2)36-29-19-15-26(16-20-29)25-13-17-27(18-14-25)34-31(35)30(32)22-33-21-24-11-9-23(3)10-12-24/h9-20,22,28,33H,4-8,21,32H2,1-3H3,(H,34,35)/b30-22-
InChIKeyLSFKDSKXWMACCF-SWKFRHMKSA-N
XLogP6.93
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide (CID 144978696) is (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide is CCCCC(CCC)Oc1ccc(-c2ccc(NC(=O)/C(N)=C/NCc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide?
The InChIKey is LSFKDSKXWMACCF-SWKFRHMKSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-4-6-8-28(7-5-2)36-29-19-15-26(16-20-29)25-13-17-27(18-14-25)34-31(35)30(32)22-33-21-24-11-9-23(3)10-12-24/h9-20,22,28,33H,4-8,21,32H2,1-3H3,(H,34,35)/b30-22-.
What are the key properties of (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide?
(Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide has a molecular weight of 485.67 g/mol, XLogP of 6.93, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(4-methylphenyl)methylamino]-N-[4-(4-octan-4-yloxyphenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 144978696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).