2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid

C12H22N2O3 — CID 107223469

IUPAC2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)C(C1CC1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H22N2O3/c15-9-8-13-4-1-5-14(7-6-13)11(12(16)17)10-2-3-10/h10-11,15H,1-9H2,(H,16,17)
InChIKeyNNKUAOQVARMGNB-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.15
Rot. Bonds5

About 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid

2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 107223469) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID107223469
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)C(C1CC1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H22N2O3/c15-9-8-13-4-1-5-14(7-6-13)11(12(16)17)10-2-3-10/h10-11,15H,1-9H2,(H,16,17)
InChIKeyNNKUAOQVARMGNB-UHFFFAOYSA-N
XLogP-0.15
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(4-methylpiperazin-1-yl)acetic acid
CID 65419887
2-cyclohexyl-2-pyrrolidin-1-ylacetic acid
CID 43803517
N-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63310068
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 63310069
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-propan-2-ylpropanamide
CID 63310025
(2R)-1-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 107223995
2-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 136558071
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
N-butan-2-yl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63309985
bis(2-piperidin-1-ylethanol);dihydroiodide
CID 175097300
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide
CID 63310111
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
CID 107223182

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid (CID 107223469) is 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)C(C1CC1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NNKUAOQVARMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c15-9-8-13-4-1-5-14(7-6-13)11(12(16)17)10-2-3-10/h10-11,15H,1-9H2,(H,16,17).
What are the key properties of 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid?
2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 242.32 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107223469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).