1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride

C21H30ClN3O — CID 51119403

IUPAC1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride
SMILESCc1c(CNC(C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C.Cl
InChIInChI=1S/C21H29N3O.ClH/c1-15(2)25-21-10-8-18(9-11-21)7-6-16(3)23-14-19-12-20(13-22)24(5)17(19)4;/h8-12,15-16,23H,6-7,14H2,1-5H3;1H
InChIKeyKSOWIYHZVYIFIW-UHFFFAOYSA-N
MW375.94 g/mol
LogP4.53
Rot. Bonds8

About 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride

1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride (PubChem CID 51119403) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride
PubChem CID51119403
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride
SMILESCc1c(CNC(C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C.Cl
InChIInChI=1S/C21H29N3O.ClH/c1-15(2)25-21-10-8-18(9-11-21)7-6-16(3)23-14-19-12-20(13-22)24(5)17(19)4;/h8-12,15-16,23H,6-7,14H2,1-5H3;1H
InChIKeyKSOWIYHZVYIFIW-UHFFFAOYSA-N
XLogP4.53
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride with MolForge

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Related Compounds

1,5-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115640075
4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 104865078
4-[(1-cyclopropylethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572947
4-[[1-(2-chlorophenyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572779
1,5-dimethyl-4-[[[(1R)-1-naphthalen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 41272010
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 94778637
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 115582683
1,5-dimethyl-4-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103743384
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]butan-2-amine
CID 60913277
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103631677

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride?
The IUPAC name of 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride (CID 51119403) is 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride.
What is the SMILES notation for 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride?
The canonical SMILES for 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride is Cc1c(CNC(C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C.Cl.
What is the InChIKey of 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride?
The InChIKey is KSOWIYHZVYIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.ClH/c1-15(2)25-21-10-8-18(9-11-21)7-6-16(3)23-14-19-12-20(13-22)24(5)17(19)4;/h8-12,15-16,23H,6-7,14H2,1-5H3;1H.
What are the key properties of 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride?
1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-(4-propan-2-yloxyphenyl)butan-2-ylamino]methyl]pyrrole-2-carbonitrile;hydrochloride is sourced from PubChem (CID 51119403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).