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

C28H40BrN3O2 — CID 3981232

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide
SMILESCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(C)CC
InChIInChI=1S/C28H40BrN3O2/c1-4-10-27(33)31(22(3)5-2)21-28(34)32(25-11-7-6-8-12-25)20-26-13-9-18-30(26)19-23-14-16-24(29)17-15-23/h9,13-18,22,25H,4-8,10-12,19-21H2,1-3H3
InChIKeySEAIKAIOROWTCW-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.39
Rot. Bonds11

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide (PubChem CID 3981232) 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-butan-2-ylbutanamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide
PubChem CID3981232
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-butan-2-ylbutanamide
SMILESCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(C)CC
InChIInChI=1S/C28H40BrN3O2/c1-4-10-27(33)31(22(3)5-2)21-28(34)32(25-11-7-6-8-12-25)20-26-13-9-18-30(26)19-23-14-16-24(29)17-15-23/h9,13-18,22,25H,4-8,10-12,19-21H2,1-3H3
InChIKeySEAIKAIOROWTCW-UHFFFAOYSA-N
XLogP6.39
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
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-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-2,6-dimethoxybenzamide
CID 5107442
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 42763555
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
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-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 4013000
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
CID 3970060
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3981119
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
CID 42664024
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 4212169

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide (CID 3981232) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide is CCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(C)CC.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide?
The InChIKey is SEAIKAIOROWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN3O2/c1-4-10-27(33)31(22(3)5-2)21-28(34)32(25-11-7-6-8-12-25)20-26-13-9-18-30(26)19-23-14-16-24(29)17-15-23/h9,13-18,22,25H,4-8,10-12,19-21H2,1-3H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide has a molecular weight of 530.55 g/mol, XLogP of 6.39, 11 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-butan-2-ylbutanamide is sourced from PubChem (CID 3981232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).