2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H31ClN4O4 — CID 42768077

IUPAC2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCOCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H31ClN4O4/c1-25-10-5-9-20(25)16-26(12-14-31-3)21(28)17-27(11-6-13-30-2)22(29)24-19-8-4-7-18(23)15-19/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3,(H,24,29)
InChIKeySFRKRUPWXKURRR-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.22
Rot. Bonds12

About 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42768077) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID42768077
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Name2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCOCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H31ClN4O4/c1-25-10-5-9-20(25)16-26(12-14-31-3)21(28)17-27(11-6-13-30-2)22(29)24-19-8-4-7-18(23)15-19/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3,(H,24,29)
InChIKeySFRKRUPWXKURRR-UHFFFAOYSA-N
XLogP3.22
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.22
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-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115979
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
3,5-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5126765
2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4221802
2-[(2,3-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768091
4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4636812
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42662613
2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5123101
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768090
N-cyclopropyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3894994
N-butyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3476329

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42768077) is 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is SFRKRUPWXKURRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-25-10-5-9-20(25)16-26(12-14-31-3)21(28)17-27(11-6-13-30-2)22(29)24-19-8-4-7-18(23)15-19/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3,(H,24,29).
What are the key properties of 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 450.97 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42768077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).