(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C44H70N2O4 — CID 67224751

IUPAC(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCc1cccc(OC(=O)NCC2(C)CC(NC(=O)Oc3cccc(CCCCC)c3CCCCC)CC(C)(C)C2)c1CCCCC
InChIInChI=1S/C44H70N2O4/c1-8-12-16-22-34-24-20-28-39(37(34)26-18-14-10-3)49-41(47)45-33-44(7)31-36(30-43(5,6)32-44)46-42(48)50-40-29-21-25-35(23-17-13-9-2)38(40)27-19-15-11-4/h20-21,24-25,28-29,36H,8-19,22-23,26-27,30-33H2,1-7H3,(H,45,47)(H,46,48)
InChIKeyCWWSJWCOFLDGSX-UHFFFAOYSA-N
MW691.05 g/mol
LogP12.08
Rot. Bonds21

About (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 67224751) has the molecular formula C44H70N2O4 and a molecular weight of 691.05 g/mol. Its IUPAC name is (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID67224751
Molecular FormulaC44H70N2O4
Molecular Weight691.05 g/mol
Exact Mass690.53
IUPAC Name(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCc1cccc(OC(=O)NCC2(C)CC(NC(=O)Oc3cccc(CCCCC)c3CCCCC)CC(C)(C)C2)c1CCCCC
InChIInChI=1S/C44H70N2O4/c1-8-12-16-22-34-24-20-28-39(37(34)26-18-14-10-3)49-41(47)45-33-44(7)31-36(30-43(5,6)32-44)46-42(48)50-40-29-21-25-35(23-17-13-9-2)38(40)27-19-15-11-4/h20-21,24-25,28-29,36H,8-19,22-23,26-27,30-33H2,1-7H3,(H,45,47)(H,46,48)
InChIKeyCWWSJWCOFLDGSX-UHFFFAOYSA-N
XLogP12.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.05
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate with MolForge

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Related Compounds

(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate
CID 150416281
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
(2,3-dioctadecylphenyl) 2-amino-2-(5-carbamoyloxy-1,3,3-trimethylcyclohexyl)acetate
CID 174733216
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533

Frequently Asked Questions

What is the IUPAC name of (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 67224751) is (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCCc1cccc(OC(=O)NCC2(C)CC(NC(=O)Oc3cccc(CCCCC)c3CCCCC)CC(C)(C)C2)c1CCCCC.
What is the InChIKey of (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is CWWSJWCOFLDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N2O4/c1-8-12-16-22-34-24-20-28-39(37(34)26-18-14-10-3)49-41(47)45-33-44(7)31-36(30-43(5,6)32-44)46-42(48)50-40-29-21-25-35(23-17-13-9-2)38(40)27-19-15-11-4/h20-21,24-25,28-29,36H,8-19,22-23,26-27,30-33H2,1-7H3,(H,45,47)(H,46,48).
What are the key properties of (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
(2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 691.05 g/mol, XLogP of 12.08, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dipentylphenyl) N-[3-[[(2,3-dipentylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 67224751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).