3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid

C20H29N3O3 — CID 67844654

IUPAC3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NC(=O)c2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C20H29N3O3/c24-19(25)10-3-15-1-6-17(7-2-15)22-20(26)16-4-8-18(9-5-16)23-13-11-21-12-14-23/h4-5,8-9,15,17,21H,1-3,6-7,10-14H2,(H,22,26)(H,24,25)
InChIKeyYEWWTLOJFJFQFI-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.25
Rot. Bonds6

About 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid

3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid (PubChem CID 67844654) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid
PubChem CID67844654
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NC(=O)c2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C20H29N3O3/c24-19(25)10-3-15-1-6-17(7-2-15)22-20(26)16-4-8-18(9-5-16)23-13-11-21-12-14-23/h4-5,8-9,15,17,21H,1-3,6-7,10-14H2,(H,22,26)(H,24,25)
InChIKeyYEWWTLOJFJFQFI-UHFFFAOYSA-N
XLogP2.25
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid (CID 67844654) is 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(NC(=O)c2ccc(N3CCNCC3)cc2)CC1.
What is the InChIKey of 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The InChIKey is YEWWTLOJFJFQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-19(25)10-3-15-1-6-17(7-2-15)22-20(26)16-4-8-18(9-5-16)23-13-11-21-12-14-23/h4-5,8-9,15,17,21H,1-3,6-7,10-14H2,(H,22,26)(H,24,25).
What are the key properties of 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid?
3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 67844654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).