N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide

C31H45N3O2 — CID 10097159

IUPACN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide
SMILESCC(C)=CCCC(C)CC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C31H45N3O2/c1-21(2)13-11-14-24(7)19-29(35)33-28(25-15-9-8-10-16-25)20-32-31(36)34-30-26(22(3)4)17-12-18-27(30)23(5)6/h8-10,12-13,15-18,22-24,28H,11,14,19-20H2,1-7H3,(H,33,35)(H2,32,34,36)
InChIKeyUDKPHCIJEBYGKN-UHFFFAOYSA-N
MW491.72 g/mol
LogP7.68
Rot. Bonds12

About N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide

N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide (PubChem CID 10097159) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide.

Molecular Properties

Compound NameN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide
PubChem CID10097159
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC NameN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide
SMILESCC(C)=CCCC(C)CC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C31H45N3O2/c1-21(2)13-11-14-24(7)19-29(35)33-28(25-15-9-8-10-16-25)20-32-31(36)34-30-26(22(3)4)17-12-18-27(30)23(5)6/h8-10,12-13,15-18,22-24,28H,11,14,19-20H2,1-7H3,(H,33,35)(H2,32,34,36)
InChIKeyUDKPHCIJEBYGKN-UHFFFAOYSA-N
XLogP7.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide?
The IUPAC name of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide (CID 10097159) is N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide.
What is the SMILES notation for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide?
The canonical SMILES for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide is CC(C)=CCCC(C)CC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide?
The InChIKey is UDKPHCIJEBYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-21(2)13-11-14-24(7)19-29(35)33-28(25-15-9-8-10-16-25)20-32-31(36)34-30-26(22(3)4)17-12-18-27(30)23(5)6/h8-10,12-13,15-18,22-24,28H,11,14,19-20H2,1-7H3,(H,33,35)(H2,32,34,36).
What are the key properties of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide?
N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide has a molecular weight of 491.72 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-3,7-dimethyloct-6-enamide is sourced from PubChem (CID 10097159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).