1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid

C16H30N2O3 — CID 115444679

IUPAC1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
SMILESCCCCN(CC)C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H30N2O3/c1-3-5-12-18(4-2)15(21)17-13-16(14(19)20)10-8-6-7-9-11-16/h3-13H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOWUHRHLCHIUTHQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.24
Rot. Bonds7

About 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid

1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444679) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444679
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
SMILESCCCCN(CC)C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H30N2O3/c1-3-5-12-18(4-2)15(21)17-13-16(14(19)20)10-8-6-7-9-11-16/h3-13H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOWUHRHLCHIUTHQ-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446533
1-[(diethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450090
1-[[[butyl(cyclopropyl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434120
1-[[[pentyl(propan-2-yl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434197
1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
CID 115444699
1-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 113309363
1-[[[3-(dimethylamino)propyl-methylcarbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436923
1-[[[ethyl(methyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445339
1-[[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446641
1-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442992
1-[[[ethyl(2-methylpropyl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451233
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674

Frequently Asked Questions

What is the IUPAC name of 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid (CID 115444679) is 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid is CCCCN(CC)C(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is OWUHRHLCHIUTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-3-5-12-18(4-2)15(21)17-13-16(14(19)20)10-8-6-7-9-11-16/h3-13H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid?
1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[butyl(ethyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).