N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide

C22H21N3O — CID 153372527

IUPACN-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(N)c2ccc(-c3ccccc3)cc2N)c1
InChIInChI=1S/C22H21N3O/c1-2-21(26)25-18-10-6-9-17(13-18)22(24)19-12-11-16(14-20(19)23)15-7-4-3-5-8-15/h2-14,22H,1,23-24H2,(H,25,26)
InChIKeyGOWWVDZCJHSJMJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.11
Rot. Bonds5

About N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide

N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide (PubChem CID 153372527) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide
PubChem CID153372527
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC NameN-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(N)c2ccc(-c3ccccc3)cc2N)c1
InChIInChI=1S/C22H21N3O/c1-2-21(26)25-18-10-6-9-17(13-18)22(24)19-12-11-16(14-20(19)23)15-7-4-3-5-8-15/h2-14,22H,1,23-24H2,(H,25,26)
InChIKeyGOWWVDZCJHSJMJ-UHFFFAOYSA-N
XLogP4.11
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide (CID 153372527) is N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(N)c2ccc(-c3ccccc3)cc2N)c1.
What is the InChIKey of N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide?
The InChIKey is GOWWVDZCJHSJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-2-21(26)25-18-10-6-9-17(13-18)22(24)19-12-11-16(14-20(19)23)15-7-4-3-5-8-15/h2-14,22H,1,23-24H2,(H,25,26).
What are the key properties of N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide?
N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide has a molecular weight of 343.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153372527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).