benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate

C20H30N2O4 — CID 5016508

IUPACbenzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
SMILESCCC(C)(O)CC(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H30N2O4/c1-3-20(2,25)14-18(23)22-11-7-10-21(12-13-22)15-19(24)26-16-17-8-5-4-6-9-17/h4-6,8-9,25H,3,7,10-16H2,1-2H3
InChIKeyZKCJTIYTCKRJRN-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.82
Rot. Bonds7

About benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate

benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate (PubChem CID 5016508) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
PubChem CID5016508
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namebenzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
SMILESCCC(C)(O)CC(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H30N2O4/c1-3-20(2,25)14-18(23)22-11-7-10-21(12-13-22)15-19(24)26-16-17-8-5-4-6-9-17/h4-6,8-9,25H,3,7,10-16H2,1-2H3
InChIKeyZKCJTIYTCKRJRN-UHFFFAOYSA-N
XLogP1.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
CID 3592707
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3262319
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3776537
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate (CID 5016508) is benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate is CCC(C)(O)CC(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is ZKCJTIYTCKRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-3-20(2,25)14-18(23)22-11-7-10-21(12-13-22)15-19(24)26-16-17-8-5-4-6-9-17/h4-6,8-9,25H,3,7,10-16H2,1-2H3.
What are the key properties of benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 362.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 5016508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).