2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid

C16H30N4O3 — CID 122026148

IUPAC2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN1CCCN(C(=O)NC2CC(N(CC)CC(=O)O)C2)CC1
InChIInChI=1S/C16H30N4O3/c1-3-18-6-5-7-20(9-8-18)16(23)17-13-10-14(11-13)19(4-2)12-15(21)22/h13-14H,3-12H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyHZIMQZBGDOFABC-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.66
Rot. Bonds6

About 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122026148) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
PubChem CID122026148
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
SMILESCCN1CCCN(C(=O)NC2CC(N(CC)CC(=O)O)C2)CC1
InChIInChI=1S/C16H30N4O3/c1-3-18-6-5-7-20(9-8-18)16(23)17-13-10-14(11-13)19(4-2)12-15(21)22/h13-14H,3-12H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyHZIMQZBGDOFABC-UHFFFAOYSA-N
XLogP0.66
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026870
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[[3-[[4-(2-ethoxyethyl)piperazine-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025527
2-[ethyl-[3-[[4-(2-propan-2-yloxyethyl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026344
2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026129
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026089
2-[[3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025331
2-[ethyl-[3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025951
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122026148) is 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid is CCN1CCCN(C(=O)NC2CC(N(CC)CC(=O)O)C2)CC1.
What is the InChIKey of 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is HZIMQZBGDOFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-3-18-6-5-7-20(9-8-18)16(23)17-13-10-14(11-13)19(4-2)12-15(21)22/h13-14H,3-12H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 326.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).