cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol

C37H58N2O6 — CID 142090701

IUPACcyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol
SMILESC1CCCCC1.CCC(C(=O)OC)N(CC)C(=O)CNC=O.CCc1cccc(C2CC2)c1.OCCCOCc1ccccc1
InChIInChI=1S/C11H14.C10H18N2O4.C10H14O2.C6H12/c1-2-9-4-3-5-11(8-9)10-6-7-10;1-4-8(10(15)16-3)12(5-2)9(14)6-11-7-13;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2-4-6-5-3-1/h3-5,8,10H,2,6-7H2,1H3;7-8H,4-6H2,1-3H3,(H,11,13);1-3,5-6,11H,4,7-9H2;1-6H2
InChIKeyWYJHWRIZBYOJGG-UHFFFAOYSA-N
MW626.88 g/mol
LogP6.59
Rot. Bonds14

About cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol

cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol (PubChem CID 142090701) has the molecular formula C37H58N2O6 and a molecular weight of 626.88 g/mol. Its IUPAC name is cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Namecyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol
PubChem CID142090701
Molecular FormulaC37H58N2O6
Molecular Weight626.88 g/mol
Exact Mass626.43
IUPAC Namecyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol
SMILESC1CCCCC1.CCC(C(=O)OC)N(CC)C(=O)CNC=O.CCc1cccc(C2CC2)c1.OCCCOCc1ccccc1
InChIInChI=1S/C11H14.C10H18N2O4.C10H14O2.C6H12/c1-2-9-4-3-5-11(8-9)10-6-7-10;1-4-8(10(15)16-3)12(5-2)9(14)6-11-7-13;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2-4-6-5-3-1/h3-5,8,10H,2,6-7H2,1H3;7-8H,4-6H2,1-3H3,(H,11,13);1-3,5-6,11H,4,7-9H2;1-6H2
InChIKeyWYJHWRIZBYOJGG-UHFFFAOYSA-N
XLogP6.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol with MolForge

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Related Compounds

methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate
CID 142090702
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
2-formamido-N-methyl-N-(2-phenylmethoxyethyl)acetamide
CID 165133243
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
1-cyclohexyl-3-(3-methyl-1-phenylmethoxybutan-2-yl)benzene
CID 170756069
(E)-1-[4-(3-ethylphenyl)cyclohexyl]-3-phenylprop-2-en-1-one
CID 89126413
N-cyclopropyl-N-ethyl-2-(phenylmethoxyamino)acetamide
CID 64974289
cyclohexanamine;2-phenylmethoxyethanol
CID 143913686
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
methyl 2-(3-cyclohexylphenyl)acetate
CID 54492960
N-[3-(diethylamino)-3-oxopropyl]-4-phenylmethoxybutanamide
CID 49381134

Frequently Asked Questions

What is the IUPAC name of cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol?
The IUPAC name of cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol (CID 142090701) is cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol.
What is the SMILES notation for cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol?
The canonical SMILES for cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol is C1CCCCC1.CCC(C(=O)OC)N(CC)C(=O)CNC=O.CCc1cccc(C2CC2)c1.OCCCOCc1ccccc1.
What is the InChIKey of cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol?
The InChIKey is WYJHWRIZBYOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C10H18N2O4.C10H14O2.C6H12/c1-2-9-4-3-5-11(8-9)10-6-7-10;1-4-8(10(15)16-3)12(5-2)9(14)6-11-7-13;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2-4-6-5-3-1/h3-5,8,10H,2,6-7H2,1H3;7-8H,4-6H2,1-3H3,(H,11,13);1-3,5-6,11H,4,7-9H2;1-6H2.
What are the key properties of cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol?
cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol has a molecular weight of 626.88 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1-cyclopropyl-3-ethylbenzene;methyl 2-[ethyl-(2-formamidoacetyl)amino]butanoate;3-phenylmethoxypropan-1-ol is sourced from PubChem (CID 142090701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).