benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

C15H22N2O3 — CID 63308848

IUPACbenzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H22N2O3/c18-12-11-16-7-4-8-17(10-9-16)15(19)20-13-14-5-2-1-3-6-14/h1-3,5-6,18H,4,7-13H2
InChIKeyUJCGKHMDNMZMAF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.32
Rot. Bonds4

About benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate (PubChem CID 63308848) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
PubChem CID63308848
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namebenzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H22N2O3/c18-12-11-16-7-4-8-17(10-9-16)15(19)20-13-14-5-2-1-3-6-14/h1-3,5-6,18H,4,7-13H2
InChIKeyUJCGKHMDNMZMAF-UHFFFAOYSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268
benzyl 4-[2-amino-3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxylate
CID 19796360
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate (CID 63308848) is benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(CCO)CC1.
What is the InChIKey of benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is UJCGKHMDNMZMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-12-11-16-7-4-8-17(10-9-16)15(19)20-13-14-5-2-1-3-6-14/h1-3,5-6,18H,4,7-13H2.
What are the key properties of benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 63308848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).