methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate

C18H20N4O3 — CID 168546892

IUPACmethyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCCN(CC)C(=O)c1cccc(-n2cc(C#N)c(N)c2C(=O)OC)c1
InChIInChI=1S/C18H20N4O3/c1-4-21(5-2)17(23)12-7-6-8-14(9-12)22-11-13(10-19)15(20)16(22)18(24)25-3/h6-9,11H,4-5,20H2,1-3H3
InChIKeyRCUKKAFLDNOJNC-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.20
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168546892) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
PubChem CID168546892
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
SMILESCCN(CC)C(=O)c1cccc(-n2cc(C#N)c(N)c2C(=O)OC)c1
InChIInChI=1S/C18H20N4O3/c1-4-21(5-2)17(23)12-7-6-8-14(9-12)22-11-13(10-19)15(20)16(22)18(24)25-3/h6-9,11H,4-5,20H2,1-3H3
InChIKeyRCUKKAFLDNOJNC-UHFFFAOYSA-N
XLogP2.20
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546550
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
CID 168549536
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-[3-(pentanoylamino)phenyl]pyrrole-2-carboxylate
CID 168548620
methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
CID 168548193
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate (CID 168546892) is methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate is CCN(CC)C(=O)c1cccc(-n2cc(C#N)c(N)c2C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is RCUKKAFLDNOJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-21(5-2)17(23)12-7-6-8-14(9-12)22-11-13(10-19)15(20)16(22)18(24)25-3/h6-9,11H,4-5,20H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).