4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C22H30ClN3O4 — CID 4636812

IUPAC4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O4/c1-24-11-4-6-20(24)16-25(13-15-30-3)21(27)17-26(12-5-14-29-2)22(28)18-7-9-19(23)10-8-18/h4,6-11H,5,12-17H2,1-3H3
InChIKeyPQNZRTVDKRMMRS-UHFFFAOYSA-N
MW435.95 g/mol
LogP2.83
Rot. Bonds12

About 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 4636812) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID4636812
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O4/c1-24-11-4-6-20(24)16-25(13-15-30-3)21(27)17-26(12-5-14-29-2)22(28)18-7-9-19(23)10-8-18/h4,6-11H,5,12-17H2,1-3H3
InChIKeyPQNZRTVDKRMMRS-UHFFFAOYSA-N
XLogP2.83
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5126765
4-butoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5184759
N-(3-ethoxypropyl)-4-fluoro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3982515
N-butyl-4-methoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4289174
N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3361341
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 5135866
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3373531
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3490295
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propyl-4-(trifluoromethyl)benzamide
CID 3552865
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768077
3,5-dichloro-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3434169
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 4636812) is 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is PQNZRTVDKRMMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-24-11-4-6-20(24)16-25(13-15-30-3)21(27)17-26(12-5-14-29-2)22(28)18-7-9-19(23)10-8-18/h4,6-11H,5,12-17H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 435.95 g/mol, XLogP of 2.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4636812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).