2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H35BrN4O2 — CID 4033490

IUPAC2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C25H35BrN4O2/c1-19(2)16-29(17-23-13-8-14-28(23)3)24(31)18-30(22-11-5-4-6-12-22)25(32)27-21-10-7-9-20(26)15-21/h7-10,13-15,19,22H,4-6,11-12,16-18H2,1-3H3,(H,27,32)
InChIKeyXRAGLLZHYCVYER-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.64
Rot. Bonds8

About 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4033490) has the molecular formula C25H35BrN4O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID4033490
Molecular FormulaC25H35BrN4O2
Molecular Weight503.49 g/mol
Exact Mass502.19
IUPAC Name2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C25H35BrN4O2/c1-19(2)16-29(17-23-13-8-14-28(23)3)24(31)18-30(22-11-5-4-6-12-22)25(32)27-21-10-7-9-20(26)15-21/h7-10,13-15,19,22H,4-6,11-12,16-18H2,1-3H3,(H,27,32)
InChIKeyXRAGLLZHYCVYER-UHFFFAOYSA-N
XLogP5.64
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclohexyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4675244
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3309264
2-[cyclohexyl-[(4-nitrophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3360064
2-[cyclohexyl-[(3-methylphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057206
2-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3603833
N-cyclopropyl-2-methyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 3984272
2-[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4571330
2-[cyclohexyl(methylsulfonyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3917937
N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057043
2-[(3-fluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3408117
2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5115216
N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4287381

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4033490) is 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CCCCC1.
What is the InChIKey of 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is XRAGLLZHYCVYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN4O2/c1-19(2)16-29(17-23-13-8-14-28(23)3)24(31)18-30(22-11-5-4-6-12-22)25(32)27-21-10-7-9-20(26)15-21/h7-10,13-15,19,22H,4-6,11-12,16-18H2,1-3H3,(H,27,32).
What are the key properties of 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 503.49 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4033490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).