2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide

C18H22N4O — CID 100768697

IUPAC2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(Cc2c(N)cc(C#N)n2CC(=O)NC(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-12(2)21-18(23)11-22-15(10-19)9-16(20)17(22)8-14-6-4-13(3)5-7-14/h4-7,9,12H,8,11,20H2,1-3H3,(H,21,23)
InChIKeyGTCRLOWILFVPLR-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.37
Rot. Bonds5

About 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide

2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide (PubChem CID 100768697) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
PubChem CID100768697
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccc(Cc2c(N)cc(C#N)n2CC(=O)NC(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-12(2)21-18(23)11-22-15(10-19)9-16(20)17(22)8-14-6-4-13(3)5-7-14/h4-7,9,12H,8,11,20H2,1-3H3,(H,21,23)
InChIKeyGTCRLOWILFVPLR-UHFFFAOYSA-N
XLogP2.37
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide
CID 100769247
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
2-(2-amino-4-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 43302733
2-(3-amino-5-cyano-2-pentylpyrrol-1-yl)-N-(2-fluorophenyl)acetamide
CID 100769331
2-[2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17032527
2-cyano-3-(4-methylphenyl)-N-propan-2-ylpropanamide
CID 82115695
2-(5-amino-2-methylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 62506711
2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide
CID 114233216
4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 115471116
3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide
CID 59745606
2-[4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]phenyl]-N-propan-2-ylacetamide
CID 32996968

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide (CID 100768697) is 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide is Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)NC(C)C)cc1.
What is the InChIKey of 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is GTCRLOWILFVPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12(2)21-18(23)11-22-15(10-19)9-16(20)17(22)8-14-6-4-13(3)5-7-14/h4-7,9,12H,8,11,20H2,1-3H3,(H,21,23).
What are the key properties of 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide?
2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 310.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 100768697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).