2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide

C18H18N4O2 — CID 118374238

IUPAC2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide
SMILESC=C(N)C(=O)Nc1ccc(-c2ccc(NC(=O)C(=C)N)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-11(19)17(23)21-15-7-3-13(4-8-15)14-5-9-16(10-6-14)22-18(24)12(2)20/h3-10H,1-2,19-20H2,(H,21,23)(H,22,24)
InChIKeyPBAWWZYWBGZMLW-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.18
Rot. Bonds5

About 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide

2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide (PubChem CID 118374238) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide
PubChem CID118374238
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide
SMILESC=C(N)C(=O)Nc1ccc(-c2ccc(NC(=O)C(=C)N)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-11(19)17(23)21-15-7-3-13(4-8-15)14-5-9-16(10-6-14)22-18(24)12(2)20/h3-10H,1-2,19-20H2,(H,21,23)(H,22,24)
InChIKeyPBAWWZYWBGZMLW-UHFFFAOYSA-N
XLogP2.18
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate
CID 118374262
N-(4-chlorophenyl)-2-methylidenebutanediamide
CID 139973194
[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11623295
2-anilino-N-phenylprop-2-enamide
CID 20522355
N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
CID 54379503
N-(4-phenylphenyl)acetamide
CID 19998
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
N-(4-carbamoylphenyl)-N'-(4-iodophenyl)oxamide
CID 108530450
2-amino-N-(4-phenylphenyl)acetamide
CID 43218250
N-(4-carbamoylphenyl)-N'-(4-fluorophenyl)oxamide
CID 45001370
(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
CID 19133057
5-[1-(4-phenylanilino)ethenyl]pyridine-2-carboxamide
CID 144819045

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide?
The IUPAC name of 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide (CID 118374238) is 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide is C=C(N)C(=O)Nc1ccc(-c2ccc(NC(=O)C(=C)N)cc2)cc1.
What is the InChIKey of 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide?
The InChIKey is PBAWWZYWBGZMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11(19)17(23)21-15-7-3-13(4-8-15)14-5-9-16(10-6-14)22-18(24)12(2)20/h3-10H,1-2,19-20H2,(H,21,23)(H,22,24).
What are the key properties of 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide?
2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide has a molecular weight of 322.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118374238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).