3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide

C22H31ClN2O2 — CID 5127016

IUPAC3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
SMILESCOCCCN(Cc1cccn1Cc1ccccc1C)C(=O)C(C)(C)CCl
InChIInChI=1S/C22H31ClN2O2/c1-18-9-5-6-10-19(18)15-24-12-7-11-20(24)16-25(13-8-14-27-4)21(26)22(2,3)17-23/h5-7,9-12H,8,13-17H2,1-4H3
InChIKeyGVQKDRNDKUWDSY-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.47
Rot. Bonds10

About 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide

3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide (PubChem CID 5127016) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
PubChem CID5127016
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
SMILESCOCCCN(Cc1cccn1Cc1ccccc1C)C(=O)C(C)(C)CCl
InChIInChI=1S/C22H31ClN2O2/c1-18-9-5-6-10-19(18)15-24-12-7-11-20(24)16-25(13-8-14-27-4)21(26)22(2,3)17-23/h5-7,9-12H,8,13-17H2,1-4H3
InChIKeyGVQKDRNDKUWDSY-UHFFFAOYSA-N
XLogP4.47
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42763820
2,6-dimethoxy-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5039789
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
3-cyclopentyl-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015038
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 3990230
methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 7287502
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
CID 3967482
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 5128894

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide?
The IUPAC name of 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide (CID 5127016) is 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide.
What is the SMILES notation for 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide?
The canonical SMILES for 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide is COCCCN(Cc1cccn1Cc1ccccc1C)C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide?
The InChIKey is GVQKDRNDKUWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-18-9-5-6-10-19(18)15-24-12-7-11-20(24)16-25(13-8-14-27-4)21(26)22(2,3)17-23/h5-7,9-12H,8,13-17H2,1-4H3.
What are the key properties of 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide?
3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide has a molecular weight of 390.96 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide is sourced from PubChem (CID 5127016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).