[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C20H26N2O5 — CID 16501246

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1OC(C)C
InChIInChI=1S/C20H26N2O5/c1-14(2)27-16-8-7-15(11-17(16)25-3)19(24)26-12-18(23)22-20(13-21)9-5-4-6-10-20/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,22,23)
InChIKeyCKURZPCTAZBLDU-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.98
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501246) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501246
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1OC(C)C
InChIInChI=1S/C20H26N2O5/c1-14(2)27-16-8-7-15(11-17(16)25-3)19(24)26-12-18(23)22-20(13-21)9-5-4-6-10-20/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,22,23)
InChIKeyCKURZPCTAZBLDU-UHFFFAOYSA-N
XLogP2.98
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904277
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
2-(4-acetyl-2-methoxyphenoxy)-N-(1-cyanocyclohexyl)propanamide
CID 17474380
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291016
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735064
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501182
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668943

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501246) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1OC(C)C.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is CKURZPCTAZBLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14(2)27-16-8-7-15(11-17(16)25-3)19(24)26-12-18(23)22-20(13-21)9-5-4-6-10-20/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,22,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 374.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).