(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide

C20H34ClN3O3 — CID 7348081

IUPAC(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)[C@@H](C)Cl
InChIInChI=1S/C20H34ClN3O3/c1-5-7-12-23(15-18-10-8-11-22(18)4)19(25)16-24(20(26)17(3)21)13-9-14-27-6-2/h8,10-11,17H,5-7,9,12-16H2,1-4H3/t17-/m1/s1
InChIKeyFLORRAFZBRWVCO-QGZVFWFLSA-N
MW399.96 g/mol
LogP3.04
Rot. Bonds13

About (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide

(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide (PubChem CID 7348081) has the molecular formula C20H34ClN3O3 and a molecular weight of 399.96 g/mol. Its IUPAC name is (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
PubChem CID7348081
Molecular FormulaC20H34ClN3O3
Molecular Weight399.96 g/mol
Exact Mass399.23
IUPAC Name(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)[C@@H](C)Cl
InChIInChI=1S/C20H34ClN3O3/c1-5-7-12-23(15-18-10-8-11-22(18)4)19(25)16-24(20(26)17(3)21)13-9-14-27-6-2/h8,10-11,17H,5-7,9,12-16H2,1-4H3/t17-/m1/s1
InChIKeyFLORRAFZBRWVCO-QGZVFWFLSA-N
XLogP3.04
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.96
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 7216924
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42767486
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3492352
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)naphthalene-2-carboxamide
CID 4541254
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]-N-(3-ethoxypropyl)-3-methylbutanamide
CID 42767381
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3505125
N-butyl-N-[(1-methylpyrrol-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 42767351
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767446
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 3620431
N-(3-ethoxypropyl)-4-fluoro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3982515

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide?
The IUPAC name of (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide (CID 7348081) is (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide.
What is the SMILES notation for (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide?
The canonical SMILES for (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide is CCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)[C@@H](C)Cl.
What is the InChIKey of (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide?
The InChIKey is FLORRAFZBRWVCO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H34ClN3O3/c1-5-7-12-23(15-18-10-8-11-22(18)4)19(25)16-24(20(26)17(3)21)13-9-14-27-6-2/h8,10-11,17H,5-7,9,12-16H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide?
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide has a molecular weight of 399.96 g/mol, XLogP of 3.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 7348081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).