N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C23H32N4O2 — CID 74224428

IUPACN-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C(=O)N2CCCN(CC(=O)NCCc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C23H32N4O2/c1-18-16-21(19(2)25(18)3)23(29)27-13-7-12-26(14-15-27)17-22(28)24-11-10-20-8-5-4-6-9-20/h4-6,8-9,16H,7,10-15,17H2,1-3H3,(H,24,28)
InChIKeyVOAPZUPEMNMHQS-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.15
Rot. Bonds6

About N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 74224428) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID74224428
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C(=O)N2CCCN(CC(=O)NCCc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C23H32N4O2/c1-18-16-21(19(2)25(18)3)23(29)27-13-7-12-26(14-15-27)17-22(28)24-11-10-20-8-5-4-6-9-20/h4-6,8-9,16H,7,10-15,17H2,1-3H3,(H,24,28)
InChIKeyVOAPZUPEMNMHQS-UHFFFAOYSA-N
XLogP2.15
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110802744
N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3793476
2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9257577
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 74225204
(2-chlorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802824
(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808039
N-benzyl-2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5092354
2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 3834791
(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804333

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 74224428) is N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is Cc1cc(C(=O)N2CCCN(CC(=O)NCCc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is VOAPZUPEMNMHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-18-16-21(19(2)25(18)3)23(29)27-13-7-12-26(14-15-27)17-22(28)24-11-10-20-8-5-4-6-9-20/h4-6,8-9,16H,7,10-15,17H2,1-3H3,(H,24,28).
What are the key properties of N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 396.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 74224428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).