(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate

C30H49N3O2 — CID 102463131

IUPAC(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate
SMILESCC(C)(C)c1cc(CNCC(=O)O/C(=N\C2CCCCC2)NC2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H49N3O2/c1-29(2,3)23-17-22(18-24(19-23)30(4,5)6)20-31-21-27(34)35-28(32-25-13-9-7-10-14-25)33-26-15-11-8-12-16-26/h17-19,25-26,31H,7-16,20-21H2,1-6H3,(H,32,33)
InChIKeyBLGLASMGSSCRKE-UHFFFAOYSA-N
MW483.74 g/mol
LogP6.53
Rot. Bonds6

About (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate

(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate (PubChem CID 102463131) has the molecular formula C30H49N3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate
PubChem CID102463131
Molecular FormulaC30H49N3O2
Molecular Weight483.74 g/mol
Exact Mass483.38
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate
SMILESCC(C)(C)c1cc(CNCC(=O)O/C(=N\C2CCCCC2)NC2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H49N3O2/c1-29(2,3)23-17-22(18-24(19-23)30(4,5)6)20-31-21-27(34)35-28(32-25-13-9-7-10-14-25)33-26-15-11-8-12-16-26/h17-19,25-26,31H,7-16,20-21H2,1-6H3,(H,32,33)
InChIKeyBLGLASMGSSCRKE-UHFFFAOYSA-N
XLogP6.53
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate
CID 10929055
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
N-cyclohexyl-2-[(3-methylphenyl)methylamino]acetamide
CID 60903369
propan-2-yl N,N'-dicyclohexylcarbamimidate
CID 10945389
N-cycloheptyl-2-[(2-methoxy-4-pyridinyl)methylamino]acetamide
CID 62989722
(N,N'-dicyclohexylcarbamimidoyl) 6-chloro-2-oxochromene-3-carboxylate
CID 10320508
methyl 2-[[2-(cycloheptylamino)-2-oxoethyl]amino]acetate
CID 60687528
2-phenylethyl N,N'-dicyclohexylcarbamimidate
CID 11727199
(N,N'-dicyclohexylcarbamimidoyl) 4-(2,4-dimethyl-1-oxido-3-oxo-1H-imidazo[4,5-e][1,2,4]triazin-1-ium-7-yl)butanoate
CID 102371598
(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid
CID 87475251
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472
aziridin-2-yl N,N'-dicyclohexylcarbamimidate
CID 170575324

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate (CID 102463131) is (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate is CC(C)(C)c1cc(CNCC(=O)O/C(=N\C2CCCCC2)NC2CCCCC2)cc(C(C)(C)C)c1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate?
The InChIKey is BLGLASMGSSCRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O2/c1-29(2,3)23-17-22(18-24(19-23)30(4,5)6)20-31-21-27(34)35-28(32-25-13-9-7-10-14-25)33-26-15-11-8-12-16-26/h17-19,25-26,31H,7-16,20-21H2,1-6H3,(H,32,33).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate?
(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate has a molecular weight of 483.74 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate is sourced from PubChem (CID 102463131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).