ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate

C22H33NO5 — CID 100762130

IUPACethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(OCC)CCCCCC2)ccc1OC(C)C
InChIInChI=1S/C22H33NO5/c1-5-26-20(24)18-15-17(11-12-19(18)28-16(3)4)23-21(25)22(27-6-2)13-9-7-8-10-14-22/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,23,25)
InChIKeyJTRZSSVJTRLYMF-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.72
Rot. Bonds8

About ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate

ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate (PubChem CID 100762130) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
PubChem CID100762130
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(OCC)CCCCCC2)ccc1OC(C)C
InChIInChI=1S/C22H33NO5/c1-5-26-20(24)18-15-17(11-12-19(18)28-16(3)4)23-21(25)22(27-6-2)13-9-7-8-10-14-22/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,23,25)
InChIKeyJTRZSSVJTRLYMF-UHFFFAOYSA-N
XLogP4.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethoxy-5-[(1-ethoxycyclohexanecarbonyl)amino]benzoate
CID 100761921
ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100762435
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate
CID 100756258
ethyl 5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100745624
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756528
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
1-ethoxy-N-(4-propan-2-yloxyphenyl)cyclopentane-1-carboxamide
CID 100729464
ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100719321

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The IUPAC name of ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate (CID 100762130) is ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate is CCOC(=O)c1cc(NC(=O)C2(OCC)CCCCCC2)ccc1OC(C)C.
What is the InChIKey of ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The InChIKey is JTRZSSVJTRLYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-5-26-20(24)18-15-17(11-12-19(18)28-16(3)4)23-21(25)22(27-6-2)13-9-7-8-10-14-22/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,23,25).
What are the key properties of ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate?
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate has a molecular weight of 391.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 100762130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).