2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

C18H22Cl2N2O3 — CID 122042101

IUPAC2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCC2=Cc3cc(Cl)cc(Cl)c3OC2)C1
InChIInChI=1S/C18H22Cl2N2O3/c1-2-22(9-17(23)24)15-6-14(7-15)21-8-11-3-12-4-13(19)5-16(20)18(12)25-10-11/h3-5,14-15,21H,2,6-10H2,1H3,(H,23,24)
InChIKeyYVVUQNUBPDQQKP-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.30
Rot. Bonds7

About 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042101) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042101
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Name2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCC2=Cc3cc(Cl)cc(Cl)c3OC2)C1
InChIInChI=1S/C18H22Cl2N2O3/c1-2-22(9-17(23)24)15-6-14(7-15)21-8-11-3-12-4-13(19)5-16(20)18(12)25-10-11/h3-5,14-15,21H,2,6-10H2,1H3,(H,23,24)
InChIKeyYVVUQNUBPDQQKP-UHFFFAOYSA-N
XLogP3.30
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042316
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
N-[(6,8-dichloro-2H-chromen-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 119108285
2-[ethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042318
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[ethyl-[3-[(5-fluoro-2-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042676
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
2-[ethyl-[3-[(4-phenylcyclohexyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042345
2-[ethyl-[3-[(2-propan-2-yloxyphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042512

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042101) is 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCC2=Cc3cc(Cl)cc(Cl)c3OC2)C1.
What is the InChIKey of 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is YVVUQNUBPDQQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3/c1-2-22(9-17(23)24)15-6-14(7-15)21-8-11-3-12-4-13(19)5-16(20)18(12)25-10-11/h3-5,14-15,21H,2,6-10H2,1H3,(H,23,24).
What are the key properties of 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 385.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6,8-dichloro-2H-chromen-3-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).