(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid

C26H28N4O6 — CID 23283591

IUPAC(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
SMILESCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)O)cc2)C(=O)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O6/c1-34-20-13-18(14-21(35-2)23(20)36-3)22(25(31)28-15-16-7-5-4-6-8-16)29-19-11-9-17(10-12-19)24(27)30-26(32)33/h4-14,22,29H,15H2,1-3H3,(H2,27,30)(H,28,31)(H,32,33)
InChIKeyWSQIKGMQNQVHOT-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.57
Rot. Bonds10

About (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid

(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid (PubChem CID 23283591) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
PubChem CID23283591
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
SMILESCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)O)cc2)C(=O)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O6/c1-34-20-13-18(14-21(35-2)23(20)36-3)22(25(31)28-15-16-7-5-4-6-8-16)29-19-11-9-17(10-12-19)24(27)30-26(32)33/h4-14,22,29H,15H2,1-3H3,(H2,27,30)(H,28,31)(H,32,33)
InChIKeyWSQIKGMQNQVHOT-UHFFFAOYSA-N
XLogP3.57
TPSA144.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid (CID 23283591) is (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid is COc1cc(C(Nc2ccc(/C(N)=N/C(=O)O)cc2)C(=O)NCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid?
The InChIKey is WSQIKGMQNQVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-34-20-13-18(14-21(35-2)23(20)36-3)22(25(31)28-15-16-7-5-4-6-8-16)29-19-11-9-17(10-12-19)24(27)30-26(32)33/h4-14,22,29H,15H2,1-3H3,(H2,27,30)(H,28,31)(H,32,33).
What are the key properties of (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid?
(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid has a molecular weight of 492.53 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid is sourced from PubChem (CID 23283591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).