2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

C18H25ClN2O4 — CID 122042316

IUPAC2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(Cl)c3c(c2)OCCCO3)C1
InChIInChI=1S/C18H25ClN2O4/c1-2-21(11-17(22)23)14-8-13(9-14)20-10-12-6-15(19)18-16(7-12)24-4-3-5-25-18/h6-7,13-14,20H,2-5,8-11H2,1H3,(H,22,23)
InChIKeyFQRHTDNEZFUOAZ-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.53
Rot. Bonds7

About 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042316) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042316
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(Cl)c3c(c2)OCCCO3)C1
InChIInChI=1S/C18H25ClN2O4/c1-2-21(11-17(22)23)14-8-13(9-14)20-10-12-6-15(19)18-16(7-12)24-4-3-5-25-18/h6-7,13-14,20H,2-5,8-11H2,1H3,(H,22,23)
InChIKeyFQRHTDNEZFUOAZ-UHFFFAOYSA-N
XLogP2.53
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042101
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711558
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454424
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
CID 66181950

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042316) is 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCc2cc(Cl)c3c(c2)OCCCO3)C1.
What is the InChIKey of 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is FQRHTDNEZFUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-2-21(11-17(22)23)14-8-13(9-14)20-10-12-6-15(19)18-16(7-12)24-4-3-5-25-18/h6-7,13-14,20H,2-5,8-11H2,1H3,(H,22,23).
What are the key properties of 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 368.86 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).