(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate

C30H43N3O4 — CID 150416281

IUPAC(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate
SMILESCCCc1ccccc1OC(=O)NCC1(C)CC(NNC(=O)Oc2ccccc2CCC)CC(C)(C)C1
InChIInChI=1S/C30H43N3O4/c1-6-12-22-14-8-10-16-25(22)36-27(34)31-21-30(5)19-24(18-29(3,4)20-30)32-33-28(35)37-26-17-11-9-15-23(26)13-7-2/h8-11,14-17,24,32H,6-7,12-13,18-21H2,1-5H3,(H,31,34)(H,33,35)
InChIKeyHGVVKSHUSSIJHP-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.56
Rot. Bonds10

About (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate

(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate (PubChem CID 150416281) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate.

Molecular Properties

Compound Name(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate
PubChem CID150416281
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate
SMILESCCCc1ccccc1OC(=O)NCC1(C)CC(NNC(=O)Oc2ccccc2CCC)CC(C)(C)C1
InChIInChI=1S/C30H43N3O4/c1-6-12-22-14-8-10-16-25(22)36-27(34)31-21-30(5)19-24(18-29(3,4)20-30)32-33-28(35)37-26-17-11-9-15-23(26)13-7-2/h8-11,14-17,24,32H,6-7,12-13,18-21H2,1-5H3,(H,31,34)(H,33,35)
InChIKeyHGVVKSHUSSIJHP-UHFFFAOYSA-N
XLogP6.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate?
The IUPAC name of (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate (CID 150416281) is (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate.
What is the SMILES notation for (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate?
The canonical SMILES for (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate is CCCc1ccccc1OC(=O)NCC1(C)CC(NNC(=O)Oc2ccccc2CCC)CC(C)(C)C1.
What is the InChIKey of (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate?
The InChIKey is HGVVKSHUSSIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-6-12-22-14-8-10-16-25(22)36-27(34)31-21-30(5)19-24(18-29(3,4)20-30)32-33-28(35)37-26-17-11-9-15-23(26)13-7-2/h8-11,14-17,24,32H,6-7,12-13,18-21H2,1-5H3,(H,31,34)(H,33,35).
What are the key properties of (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate?
(2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate has a molecular weight of 509.69 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl) N-[[3,3,5-trimethyl-5-[[(2-propylphenoxy)carbonylamino]methyl]cyclohexyl]amino]carbamate is sourced from PubChem (CID 150416281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).