2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

C14H27N3O4 — CID 63691291

IUPAC2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCOCCN(CC)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H27N3O4/c1-3-16(10-11-21-4-2)14(20)17-7-5-6-15(8-9-17)12-13(18)19/h3-12H2,1-2H3,(H,18,19)
InChIKeyBGDZDRDLOFANRQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.56
Rot. Bonds7

About 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 63691291) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID63691291
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCOCCN(CC)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H27N3O4/c1-3-16(10-11-21-4-2)14(20)17-7-5-6-15(8-9-17)12-13(18)19/h3-12H2,1-2H3,(H,18,19)
InChIKeyBGDZDRDLOFANRQ-UHFFFAOYSA-N
XLogP0.56
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[ethyl(2-methoxyethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61447579
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825537
2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]acetic acid
CID 62590443
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-[(2-amino-2-oxoethyl)-ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 103103574
2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825543
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78881730
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 63691291) is 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is CCOCCN(CC)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BGDZDRDLOFANRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-3-16(10-11-21-4-2)14(20)17-7-5-6-15(8-9-17)12-13(18)19/h3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 301.39 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 63691291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).