(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate

C23H32N4O3 — CID 6244861

IUPAC(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate
SMILESCC(=O)N/N=C(/C(=O)O/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C23H32N4O3/c1-17(28)26-27-21(18-11-5-2-6-12-18)22(29)30-23(24-19-13-7-3-8-14-19)25-20-15-9-4-10-16-20/h2,5-6,11-12,19-20H,3-4,7-10,13-16H2,1H3,(H,24,25)(H,26,28)/b27-21+
InChIKeyYQGMZJXQPQLVLX-SZXQPVLSSA-N
MW412.53 g/mol
LogP3.68
Rot. Bonds5

About (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate

(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate (PubChem CID 6244861) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate
PubChem CID6244861
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate
SMILESCC(=O)N/N=C(/C(=O)O/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C23H32N4O3/c1-17(28)26-27-21(18-11-5-2-6-12-18)22(29)30-23(24-19-13-7-3-8-14-19)25-20-15-9-4-10-16-20/h2,5-6,11-12,19-20H,3-4,7-10,13-16H2,1H3,(H,24,25)(H,26,28)/b27-21+
InChIKeyYQGMZJXQPQLVLX-SZXQPVLSSA-N
XLogP3.68
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzhydryl N,N'-dicyclohexylcarbamimidate
CID 142630234
(benzylideneamino) N,N'-dicyclohexylcarbamimidate
CID 91602803
2-phenylethyl N,N'-dicyclohexylcarbamimidate
CID 11727199
[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate
CID 134846431
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
N-cyclohexyl-2-oxo-2-phenylacetamide
CID 11436176
N-(4-cyclohexylcyclooctyl)benzamide
CID 166761299
N-[1-(cyclooctylamino)-1-oxopropan-2-yl]benzamide
CID 18158922
(2-chlorophenyl)methyl N,N'-dicyclohexylcarbamimidate
CID 141252605
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015
(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate
CID 102463131
(2R)-N-cycloheptyl-2-phenoxypropanamide
CID 669971

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate (CID 6244861) is (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate is CC(=O)N/N=C(/C(=O)O/C(=N/C1CCCCC1)NC1CCCCC1)c1ccccc1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate?
The InChIKey is YQGMZJXQPQLVLX-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-17(28)26-27-21(18-11-5-2-6-12-18)22(29)30-23(24-19-13-7-3-8-14-19)25-20-15-9-4-10-16-20/h2,5-6,11-12,19-20H,3-4,7-10,13-16H2,1H3,(H,24,25)(H,26,28)/b27-21+.
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate?
(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate has a molecular weight of 412.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate is sourced from PubChem (CID 6244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).