[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate

C20H26N2O4 — CID 100767545

IUPAC[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCCC1
InChIInChI=1S/C20H26N2O4/c1-3-12-25-20(10-6-4-5-7-11-20)19(24)22-17-8-9-18(26-15(2)23)16(13-17)14-21/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,24)
InChIKeyYJVXJERPVFBKET-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.94
Rot. Bonds6

About [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate

[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate (PubChem CID 100767545) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
PubChem CID100767545
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCCC1
InChIInChI=1S/C20H26N2O4/c1-3-12-25-20(10-6-4-5-7-11-20)19(24)22-17-8-9-18(26-15(2)23)16(13-17)14-21/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,24)
InChIKeyYJVXJERPVFBKET-UHFFFAOYSA-N
XLogP3.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100767323
N-(3-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767233
[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100756395
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100761993
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100720556
N-(4-methoxy-3-methylphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712623
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100714064
N-(3-chloro-4-propoxyphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712883
N-[4-methoxy-3-(trifluoromethyl)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100767379
N-(2-cyano-4-methoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100767499

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate?
The IUPAC name of [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate (CID 100767545) is [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate.
What is the SMILES notation for [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate?
The canonical SMILES for [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate is CCCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCCC1.
What is the InChIKey of [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate?
The InChIKey is YJVXJERPVFBKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-12-25-20(10-6-4-5-7-11-20)19(24)22-17-8-9-18(26-15(2)23)16(13-17)14-21/h8-9,13H,3-7,10-12H2,1-2H3,(H,22,24).
What are the key properties of [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate?
[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate has a molecular weight of 358.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate is sourced from PubChem (CID 100767545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).