N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide

C24H35ClN2O2 — CID 4042735

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide
SMILESCCCCC(CC)C(=O)N(CCCOC)Cc1cccn1Cc1cccc(Cl)c1
InChIInChI=1S/C24H35ClN2O2/c1-4-6-11-21(5-2)24(28)27(15-9-16-29-3)19-23-13-8-14-26(23)18-20-10-7-12-22(25)17-20/h7-8,10,12-14,17,21H,4-6,9,11,15-16,18-19H2,1-3H3
InChIKeySADMAZVDCPLVFT-UHFFFAOYSA-N
MW419.01 g/mol
LogP5.77
Rot. Bonds13

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide (PubChem CID 4042735) has the molecular formula C24H35ClN2O2 and a molecular weight of 419.01 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide
PubChem CID4042735
Molecular FormulaC24H35ClN2O2
Molecular Weight419.01 g/mol
Exact Mass418.24
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide
SMILESCCCCC(CC)C(=O)N(CCCOC)Cc1cccn1Cc1cccc(Cl)c1
InChIInChI=1S/C24H35ClN2O2/c1-4-6-11-21(5-2)24(28)27(15-9-16-29-3)19-23-13-8-14-26(23)18-20-10-7-12-22(25)17-20/h7-8,10,12-14,17,21H,4-6,9,11,15-16,18-19H2,1-3H3
InChIKeySADMAZVDCPLVFT-UHFFFAOYSA-N
XLogP5.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 7330712
N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 42762987
(2R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-ethylhexanamide
CID 7330855
2,4-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4684929
(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
CID 7499177
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
CID 3518133
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743
(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
CID 7356708
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
CID 3546086
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide (CID 4042735) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide is CCCCC(CC)C(=O)N(CCCOC)Cc1cccn1Cc1cccc(Cl)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide?
The InChIKey is SADMAZVDCPLVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O2/c1-4-6-11-21(5-2)24(28)27(15-9-16-29-3)19-23-13-8-14-26(23)18-20-10-7-12-22(25)17-20/h7-8,10,12-14,17,21H,4-6,9,11,15-16,18-19H2,1-3H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide has a molecular weight of 419.01 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide is sourced from PubChem (CID 4042735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).