phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate

C14H21N3O2 — CID 43252389

IUPACphenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
SMILESNCCN1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H21N3O2/c15-7-10-16-8-4-9-17(12-11-16)14(18)19-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,15H2
InChIKeyBCMXLXNGQQHMCJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.15
Rot. Bonds3

About phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate

phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate (PubChem CID 43252389) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
PubChem CID43252389
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namephenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
SMILESNCCN1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H21N3O2/c15-7-10-16-8-4-9-17(12-11-16)14(18)19-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,15H2
InChIKeyBCMXLXNGQQHMCJ-UHFFFAOYSA-N
XLogP1.15
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252392
phenyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252432
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate
CID 126841696
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 110799294
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate (CID 43252389) is phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate is NCCN1CCCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is BCMXLXNGQQHMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-7-10-16-8-4-9-17(12-11-16)14(18)19-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,15H2.
What are the key properties of phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate?
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 43252389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).