3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C22H29Cl2N3O3 — CID 3941694

IUPAC3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(CC(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29Cl2N3O3/c1-16(2)13-27(22(29)17-7-8-19(23)20(24)12-17)15-21(28)26(10-11-30-4)14-18-6-5-9-25(18)3/h5-9,12,16H,10-11,13-15H2,1-4H3
InChIKeyHUNXRHNKIRYTMB-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.11
Rot. Bonds10

About 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 3941694) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
PubChem CID3941694
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC Name3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(CC(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29Cl2N3O3/c1-16(2)13-27(22(29)17-7-8-19(23)20(24)12-17)15-21(28)26(10-11-30-4)14-18-6-5-9-25(18)3/h5-9,12,16H,10-11,13-15H2,1-4H3
InChIKeyHUNXRHNKIRYTMB-UHFFFAOYSA-N
XLogP4.11
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4665643
2-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4681270
4-tert-butyl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3970849
2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5123101
3,4-dichloro-N-cyclopropyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3663729
4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4636812
N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3361341
3,5-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5126765
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 42767957
4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42767742
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 3913591
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 5135866

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 3941694) is 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is COCCN(Cc1cccn1C)C(=O)CN(CC(C)C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is HUNXRHNKIRYTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3/c1-16(2)13-27(22(29)17-7-8-19(23)20(24)12-17)15-21(28)26(10-11-30-4)14-18-6-5-9-25(18)3/h5-9,12,16H,10-11,13-15H2,1-4H3.
What are the key properties of 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 454.40 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3941694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).