N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide

C28H40BrN3O2 — CID 4267643

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
SMILESCCCCC(=O)N(CCC)CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C28H40BrN3O2/c1-3-5-13-27(33)31(18-4-2)22-28(34)32(25-10-7-6-8-11-25)21-26-12-9-19-30(26)20-23-14-16-24(29)17-15-23/h9,12,14-17,19,25H,3-8,10-11,13,18,20-22H2,1-2H3
InChIKeyAQYTXHBEJMWNHY-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.39
Rot. Bonds12

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide (PubChem CID 4267643) has the molecular formula C28H40BrN3O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
PubChem CID4267643
Molecular FormulaC28H40BrN3O2
Molecular Weight530.55 g/mol
Exact Mass529.23
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
SMILESCCCCC(=O)N(CCC)CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C28H40BrN3O2/c1-3-5-13-27(33)31(18-4-2)22-28(34)32(25-10-7-6-8-11-25)21-26-12-9-19-30(26)20-23-14-16-24(29)17-15-23/h9,12,14-17,19,25H,3-8,10-11,13,18,20-22H2,1-2H3
InChIKeyAQYTXHBEJMWNHY-UHFFFAOYSA-N
XLogP6.39
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 42763555
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyloctanamide
CID 42763553
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyldecanamide
CID 5181693
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 5132299
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 3276001
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 4212169
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide
CID 3981232
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide (CID 4267643) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide is CCCCC(=O)N(CCC)CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide?
The InChIKey is AQYTXHBEJMWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN3O2/c1-3-5-13-27(33)31(18-4-2)22-28(34)32(25-10-7-6-8-11-25)21-26-12-9-19-30(26)20-23-14-16-24(29)17-15-23/h9,12,14-17,19,25H,3-8,10-11,13,18,20-22H2,1-2H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide has a molecular weight of 530.55 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide is sourced from PubChem (CID 4267643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).