4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

C17H21N3O2 — CID 100773053

IUPAC4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCOC[C@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(C)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-4-6-14(7-12)10-20-15(9-18)8-16(19)17(20)22-13(2)11-21-3/h4-8,13H,10-11,19H2,1-3H3/t13-/m0/s1
InChIKeyUTDHRQWKXUKVSC-ZDUSSCGKSA-N
MW299.37 g/mol
LogP2.71
Rot. Bonds6

About 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 100773053) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID100773053
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCOC[C@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(C)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-4-6-14(7-12)10-20-15(9-18)8-16(19)17(20)22-13(2)11-21-3/h4-8,13H,10-11,19H2,1-3H3/t13-/m0/s1
InChIKeyUTDHRQWKXUKVSC-ZDUSSCGKSA-N
XLogP2.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(1-methoxypropan-2-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 133168457
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100767744
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 100773053) is 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(C)c1.
What is the InChIKey of 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is UTDHRQWKXUKVSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-4-6-14(7-12)10-20-15(9-18)8-16(19)17(20)22-13(2)11-21-3/h4-8,13H,10-11,19H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100773053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).