N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide

C20H34ClN3O2 — CID 3398275

IUPACN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)C(C)(C)CCl
InChIInChI=1S/C20H34ClN3O2/c1-6-8-13-23(14-17-10-9-12-22(17)5)18(25)15-24(11-7-2)19(26)20(3,4)16-21/h9-10,12H,6-8,11,13-16H2,1-5H3
InChIKeyKPMQOGKXPPEDNA-UHFFFAOYSA-N
MW383.96 g/mol
LogP3.66
Rot. Bonds11

About N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide

N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide (PubChem CID 3398275) has the molecular formula C20H34ClN3O2 and a molecular weight of 383.96 g/mol. Its IUPAC name is N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide.

Molecular Properties

Compound NameN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
PubChem CID3398275
Molecular FormulaC20H34ClN3O2
Molecular Weight383.96 g/mol
Exact Mass383.23
IUPAC NameN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)C(C)(C)CCl
InChIInChI=1S/C20H34ClN3O2/c1-6-8-13-23(14-17-10-9-12-22(17)5)18(25)15-24(11-7-2)19(26)20(3,4)16-21/h9-10,12H,6-8,11,13-16H2,1-5H3
InChIKeyKPMQOGKXPPEDNA-UHFFFAOYSA-N
XLogP3.66
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.96
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 4315204
N-butyl-2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 3647212
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 7439098
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3437303
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3582941
N-butyl-N-[(1-methylpyrrol-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 42767351
2-methoxy-N-[(1-methylpyrrol-2-yl)methyl]-N-propylacetamide
CID 42759988
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767446
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
CID 7348081

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide?
The IUPAC name of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide (CID 3398275) is N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide.
What is the SMILES notation for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide?
The canonical SMILES for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide is CCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)C(C)(C)CCl.
What is the InChIKey of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide?
The InChIKey is KPMQOGKXPPEDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN3O2/c1-6-8-13-23(14-17-10-9-12-22(17)5)18(25)15-24(11-7-2)19(26)20(3,4)16-21/h9-10,12H,6-8,11,13-16H2,1-5H3.
What are the key properties of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide?
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide has a molecular weight of 383.96 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide is sourced from PubChem (CID 3398275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).