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

C11H21N3O3 — CID 62823632

IUPAC2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(=O)NCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-10(15)12-3-6-13-4-2-5-14(8-7-13)9-11(16)17/h2-9H2,1H3,(H,12,15)(H,16,17)
InChIKeyBEHYUGJKXAHJAU-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.79
Rot. Bonds5

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

2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823632) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823632
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(=O)NCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-10(15)12-3-6-13-4-2-5-14(8-7-13)9-11(16)17/h2-9H2,1H3,(H,12,15)(H,16,17)
InChIKeyBEHYUGJKXAHJAU-UHFFFAOYSA-N
XLogP-0.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457689
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
N-[3-(2-piperidin-1-ylethylcarbamoylamino)propyl]acetamide
CID 20736239
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[4-(2-acetamidoacetyl)piperazin-1-yl]acetic acid
CID 43521481
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457655
2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
CID 63892098
N-[2-(4-hydroxy-4-methylazepan-1-yl)ethyl]acetamide
CID 107408085

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid (CID 62823632) is 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid is CC(=O)NCCN1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BEHYUGJKXAHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-10(15)12-3-6-13-4-2-5-14(8-7-13)9-11(16)17/h2-9H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetamidoethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).