N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide

C19H21N3O2 — CID 76705026

IUPACN-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1ccccc1-c1cccc(C(C)O)c1)C(=O)N=C(N)N
InChIInChI=1S/C19H21N3O2/c1-12(18(24)22-19(20)21)10-15-6-3-4-9-17(15)16-8-5-7-14(11-16)13(2)23/h3-11,13,23H,1-2H3,(H4,20,21,22,24)
InChIKeyIPHYUYZDVBFXKU-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.61
Rot. Bonds4

About N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide

N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide (PubChem CID 76705026) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide
PubChem CID76705026
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide
SMILESCC(=Cc1ccccc1-c1cccc(C(C)O)c1)C(=O)N=C(N)N
InChIInChI=1S/C19H21N3O2/c1-12(18(24)22-19(20)21)10-15-6-3-4-9-17(15)16-8-5-7-14(11-16)13(2)23/h3-11,13,23H,1-2H3,(H4,20,21,22,24)
InChIKeyIPHYUYZDVBFXKU-UHFFFAOYSA-N
XLogP2.61
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide (CID 76705026) is N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide is CC(=Cc1ccccc1-c1cccc(C(C)O)c1)C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is IPHYUYZDVBFXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-12(18(24)22-19(20)21)10-15-6-3-4-9-17(15)16-8-5-7-14(11-16)13(2)23/h3-11,13,23H,1-2H3,(H4,20,21,22,24).
What are the key properties of N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide?
N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 323.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[2-[3-(1-hydroxyethyl)phenyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 76705026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).