4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide

C18H19N3O3 — CID 97224334

IUPAC4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C#N)c[nH]2)c(O[C@H]2CCOC2)c1
InChIInChI=1S/C18H19N3O3/c1-12-2-3-14(17(6-12)24-15-4-5-23-11-15)10-21-18(22)16-7-13(8-19)9-20-16/h2-3,6-7,9,15,20H,4-5,10-11H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyDMJIFOYNXRUMOO-HNNXBMFYSA-N
MW325.37 g/mol
LogP2.29
Rot. Bonds5

About 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 97224334) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID97224334
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(C#N)c[nH]2)c(O[C@H]2CCOC2)c1
InChIInChI=1S/C18H19N3O3/c1-12-2-3-14(17(6-12)24-15-4-5-23-11-15)10-21-18(22)16-7-13(8-19)9-20-16/h2-3,6-7,9,15,20H,4-5,10-11H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyDMJIFOYNXRUMOO-HNNXBMFYSA-N
XLogP2.29
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]prop-2-enamide
CID 166406216
2-(methylamino)-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]acetamide;hydrochloride
CID 119812658
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 120551363
2-amino-3-methoxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]propanamide
CID 120992488
cis-(1R,2S)-2-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697565
cis-(1R,3S)-3-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697586
trans-(1R,2R)-2-amino-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 125146337
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pentanamide;hydrochloride
CID 119340205
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-2-phenylacetamide;hydrochloride
CID 119340201
5-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133491288
5-methyl-N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 71921983
3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 139005777

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide (CID 97224334) is 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide is Cc1ccc(CNC(=O)c2cc(C#N)c[nH]2)c(O[C@H]2CCOC2)c1.
What is the InChIKey of 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DMJIFOYNXRUMOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-2-3-14(17(6-12)24-15-4-5-23-11-15)10-21-18(22)16-7-13(8-19)9-20-16/h2-3,6-7,9,15,20H,4-5,10-11H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97224334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).