1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid

C14H25N3O4 — CID 61449694

IUPAC1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCCN(CC(=O)NC)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H25N3O4/c1-3-17(10-11(18)15-2)13(21)16-14(12(19)20)8-6-4-5-7-9-14/h3-10H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyBWIXEYYPYDKZQN-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.94
Rot. Bonds5

About 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid

1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 61449694) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID61449694
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid
SMILESCCN(CC(=O)NC)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H25N3O4/c1-3-17(10-11(18)15-2)13(21)16-14(12(19)20)8-6-4-5-7-9-14/h3-10H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyBWIXEYYPYDKZQN-UHFFFAOYSA-N
XLogP0.94
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid (CID 61449694) is 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid is CCN(CC(=O)NC)C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is BWIXEYYPYDKZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-17(10-11(18)15-2)13(21)16-14(12(19)20)8-6-4-5-7-9-14/h3-10H2,1-2H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid?
1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61449694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).