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

C14H25N3O4 — CID 62825543

IUPAC2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCCN(C(=O)N1CCCN(CC(=O)O)CC1)C1CC1
InChIInChI=1S/C14H25N3O4/c1-21-10-9-17(12-3-4-12)14(20)16-6-2-5-15(7-8-16)11-13(18)19/h12H,2-11H2,1H3,(H,18,19)
InChIKeyTYUPAQOLWGCRRD-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.31
Rot. Bonds6

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

2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825543) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62825543
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCCN(C(=O)N1CCCN(CC(=O)O)CC1)C1CC1
InChIInChI=1S/C14H25N3O4/c1-21-10-9-17(12-3-4-12)14(20)16-6-2-5-15(7-8-16)11-13(18)19/h12H,2-11H2,1H3,(H,18,19)
InChIKeyTYUPAQOLWGCRRD-UHFFFAOYSA-N
XLogP0.31
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 115589086
2-[4-[cyclopropyl(cyclopropylmethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 64520803
2-[4-[cyclobutyl(3-hydroxypropyl)carbamoyl]piperazin-1-yl]acetic acid
CID 102865175
2-[4-[ethyl(2-methoxyethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61447579
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
1-[cyclopropyl(2-methoxyethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124086
2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766
2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63691291
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825537
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
CID 103410865
2-[1-[cyclopropyl(2-methoxyethyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658697
2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
CID 64597622

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62825543) is 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is COCCN(C(=O)N1CCCN(CC(=O)O)CC1)C1CC1.
What is the InChIKey of 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is TYUPAQOLWGCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-21-10-9-17(12-3-4-12)14(20)16-6-2-5-15(7-8-16)11-13(18)19/h12H,2-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).