1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid

C14H26N4O3 — CID 83017667

IUPAC1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCN1CCN(NC(=O)NC2(C(=O)O)CCCCCC2)CC1
InChIInChI=1S/C14H26N4O3/c1-17-8-10-18(11-9-17)16-13(21)15-14(12(19)20)6-4-2-3-5-7-14/h2-11H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyRHDBNJYAINRFMR-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.63
Rot. Bonds3

About 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid

1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 83017667) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID83017667
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCN1CCN(NC(=O)NC2(C(=O)O)CCCCCC2)CC1
InChIInChI=1S/C14H26N4O3/c1-17-8-10-18(11-9-17)16-13(21)15-14(12(19)20)6-4-2-3-5-7-14/h2-11H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyRHDBNJYAINRFMR-UHFFFAOYSA-N
XLogP0.63
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid (CID 83017667) is 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid is CN1CCN(NC(=O)NC2(C(=O)O)CCCCCC2)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is RHDBNJYAINRFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-17-8-10-18(11-9-17)16-13(21)15-14(12(19)20)6-4-2-3-5-7-14/h2-11H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 298.39 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)carbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 83017667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).