N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide

C25H34N4O2 — CID 52675487

IUPACN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
SMILESCCc1ccc(CN(CC(=O)Nc2c(C#N)c(C)c(C)n2CCCOC)C2CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-5-20-7-9-21(10-8-20)16-28(22-11-12-22)17-24(30)27-25-23(15-26)18(2)19(3)29(25)13-6-14-31-4/h7-10,22H,5-6,11-14,16-17H2,1-4H3,(H,27,30)
InChIKeyRSFGHFMWNQSMQE-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.18
Rot. Bonds11

About N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide

N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide (PubChem CID 52675487) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
PubChem CID52675487
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
SMILESCCc1ccc(CN(CC(=O)Nc2c(C#N)c(C)c(C)n2CCCOC)C2CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-5-20-7-9-21(10-8-20)16-28(22-11-12-22)17-24(30)27-25-23(15-26)18(2)19(3)29(25)13-6-14-31-4/h7-10,22H,5-6,11-14,16-17H2,1-4H3,(H,27,30)
InChIKeyRSFGHFMWNQSMQE-UHFFFAOYSA-N
XLogP4.18
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 9430524
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24506836
[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9380793
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide
CID 24507321
4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide
CID 46568088
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9432508
[2-[[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9381331
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 9275141
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 9462408
N-(4-cyanophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770129
2-[4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 24507362
ethyl 5-[[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540934

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide (CID 52675487) is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide is CCc1ccc(CN(CC(=O)Nc2c(C#N)c(C)c(C)n2CCCOC)C2CC2)cc1.
What is the InChIKey of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide?
The InChIKey is RSFGHFMWNQSMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-5-20-7-9-21(10-8-20)16-28(22-11-12-22)17-24(30)27-25-23(15-26)18(2)19(3)29(25)13-6-14-31-4/h7-10,22H,5-6,11-14,16-17H2,1-4H3,(H,27,30).
What are the key properties of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide?
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide has a molecular weight of 422.57 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 52675487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).