N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide

C28H34N6O3 — CID 136626155

IUPACN-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc2ccccc2C2CCCCC2)cc1
InChIInChI=1S/C28H34N6O3/c1-2-37-23-16-12-20(13-17-23)14-18-25(35)31-27(29)33-34-28(30)32-26(36)19-15-22-10-6-7-11-24(22)21-8-4-3-5-9-21/h6-7,10-19,21H,2-5,8-9H2,1H3,(H3,29,31,33,35)(H3,30,32,34,36)
InChIKeyIRJZFHKOBAJLOY-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.64
Rot. Bonds8

About N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide

N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 136626155) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID136626155
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc2ccccc2C2CCCCC2)cc1
InChIInChI=1S/C28H34N6O3/c1-2-37-23-16-12-20(13-17-23)14-18-25(35)31-27(29)33-34-28(30)32-26(36)19-15-22-10-6-7-11-24(22)21-8-4-3-5-9-21/h6-7,10-19,21H,2-5,8-9H2,1H3,(H3,29,31,33,35)(H3,30,32,34,36)
InChIKeyIRJZFHKOBAJLOY-UHFFFAOYSA-N
XLogP3.64
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 136626155) is N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc2ccccc2C2CCCCC2)cc1.
What is the InChIKey of N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is IRJZFHKOBAJLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-2-37-23-16-12-20(13-17-23)14-18-25(35)31-27(29)33-34-28(30)32-26(36)19-15-22-10-6-7-11-24(22)21-8-4-3-5-9-21/h6-7,10-19,21H,2-5,8-9H2,1H3,(H3,29,31,33,35)(H3,30,32,34,36).
What are the key properties of N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide?
N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 502.62 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[amino-[3-(2-cyclohexylphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136626155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).