N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide

C24H32N3O3+ — CID 9078754

IUPACN-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)25-22(28)18-26-14-7-15-27(17-16-26)23(29)19-10-12-21(13-11-19)30-20-8-5-4-6-9-20/h4-6,8-13H,7,14-18H2,1-3H3,(H,25,28)/p+1
InChIKeyUDKJDBDPKHPCCB-UHFFFAOYSA-O
MW410.54 g/mol
LogP2.12
Rot. Bonds5

About N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide (PubChem CID 9078754) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide
PubChem CID9078754
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC NameN-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)25-22(28)18-26-14-7-15-27(17-16-26)23(29)19-10-12-21(13-11-19)30-20-8-5-4-6-9-20/h4-6,8-13H,7,14-18H2,1-3H3,(H,25,28)/p+1
InChIKeyUDKJDBDPKHPCCB-UHFFFAOYSA-O
XLogP2.12
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-[4-(4-phenoxybenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021756
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8597441
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 9223633
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 9223401
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
CID 9223118
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide (CID 9078754) is N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide?
The InChIKey is UDKJDBDPKHPCCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O3/c1-24(2,3)25-22(28)18-26-14-7-15-27(17-16-26)23(29)19-10-12-21(13-11-19)30-20-8-5-4-6-9-20/h4-6,8-13H,7,14-18H2,1-3H3,(H,25,28)/p+1.
What are the key properties of N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 9078754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).