(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate

C24H30N2O2 — CID 10643388

IUPAC(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C24H30N2O2/c27-23(22-17-9-11-18-10-7-8-16-21(18)22)28-24(25-19-12-3-1-4-13-19)26-20-14-5-2-6-15-20/h7-11,16-17,19-20H,1-6,12-15H2,(H,25,26)
InChIKeyUDZSWKCKKKBDGV-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.61
Rot. Bonds3

About (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate

(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate (PubChem CID 10643388) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate
PubChem CID10643388
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate
SMILESO=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C24H30N2O2/c27-23(22-17-9-11-18-10-7-8-16-21(18)22)28-24(25-19-12-3-1-4-13-19)26-20-14-5-2-6-15-20/h7-11,16-17,19-20H,1-6,12-15H2,(H,25,26)
InChIKeyUDZSWKCKKKBDGV-UHFFFAOYSA-N
XLogP5.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate (CID 10643388) is (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate is O=C(O/C(=N/C1CCCCC1)NC1CCCCC1)c1cccc2ccccc12.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate?
The InChIKey is UDZSWKCKKKBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-23(22-17-9-11-18-10-7-8-16-21(18)22)28-24(25-19-12-3-1-4-13-19)26-20-14-5-2-6-15-20/h7-11,16-17,19-20H,1-6,12-15H2,(H,25,26).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate?
(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate is sourced from PubChem (CID 10643388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).