tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate

C26H32N4O5 — CID 22467448

IUPACtert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCN(C(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C26H32N4O5/c1-26(2,3)35-25(32)30-11-10-19(16-30)29-21-8-6-17(14-27)12-20(21)24(31)28-15-18-7-9-22(33-4)23(13-18)34-5/h6-9,12-13,19,29H,10-11,15-16H2,1-5H3,(H,28,31)
InChIKeyQRNZFASQKOFAOG-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.93
Rot. Bonds7

About tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate

tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate (PubChem CID 22467448) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
PubChem CID22467448
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Nametert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCN(C(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C26H32N4O5/c1-26(2,3)35-25(32)30-11-10-19(16-30)29-21-8-6-17(14-27)12-20(21)24(31)28-15-18-7-9-22(33-4)23(13-18)34-5/h6-9,12-13,19,29H,10-11,15-16H2,1-5H3,(H,28,31)
InChIKeyQRNZFASQKOFAOG-UHFFFAOYSA-N
XLogP3.93
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate (CID 22467448) is tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate is COc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCN(C(=O)OC(C)(C)C)C2)cc1OC.
What is the InChIKey of tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate?
The InChIKey is QRNZFASQKOFAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-26(2,3)35-25(32)30-11-10-19(16-30)29-21-8-6-17(14-27)12-20(21)24(31)28-15-18-7-9-22(33-4)23(13-18)34-5/h6-9,12-13,19,29H,10-11,15-16H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22467448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).