2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C18H31N3O2 — CID 42767446

IUPAC2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(C(C)=O)C(C)CC
InChIInChI=1S/C18H31N3O2/c1-6-8-12-20(13-17-10-9-11-19(17)5)18(23)14-21(16(4)22)15(3)7-2/h9-11,15H,6-8,12-14H2,1-5H3
InChIKeyPDGHULKFJOFLAG-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.80
Rot. Bonds9

About 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42767446) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID42767446
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(C(C)=O)C(C)CC
InChIInChI=1S/C18H31N3O2/c1-6-8-12-20(13-17-10-9-11-19(17)5)18(23)14-21(16(4)22)15(3)7-2/h9-11,15H,6-8,12-14H2,1-5H3
InChIKeyPDGHULKFJOFLAG-UHFFFAOYSA-N
XLogP2.80
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7286478
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 4317444
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2,6-dimethoxybenzamide
CID 5106811
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 3502612
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 3579328
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 5206596
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673
N-butyl-N-[(1-methylpyrrol-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 42767351
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 7439098
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7216163

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42767446) is 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(Cc1cccn1C)C(=O)CN(C(C)=O)C(C)CC.
What is the InChIKey of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is PDGHULKFJOFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-8-12-20(13-17-10-9-11-19(17)5)18(23)14-21(16(4)22)15(3)7-2/h9-11,15H,6-8,12-14H2,1-5H3.
What are the key properties of 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 321.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42767446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).