4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

C20H30N4O3 — CID 19391636

IUPAC4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)N1CCN(c2ccc(CN)cc2)CC1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H30N4O3/c1-22(17-8-4-16(5-9-17)19(25)26)20(27)24-12-10-23(11-13-24)18-6-2-15(14-21)3-7-18/h2-3,6-7,16-17H,4-5,8-14,21H2,1H3,(H,25,26)
InChIKeyFPNTYODLFZGYFG-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.96
Rot. Bonds4

About 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 19391636) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID19391636
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)N1CCN(c2ccc(CN)cc2)CC1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H30N4O3/c1-22(17-8-4-16(5-9-17)19(25)26)20(27)24-12-10-23(11-13-24)18-6-2-15(14-21)3-7-18/h2-3,6-7,16-17H,4-5,8-14,21H2,1H3,(H,25,26)
InChIKeyFPNTYODLFZGYFG-UHFFFAOYSA-N
XLogP1.96
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (CID 19391636) is 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)N1CCN(c2ccc(CN)cc2)CC1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FPNTYODLFZGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-22(17-8-4-16(5-9-17)19(25)26)20(27)24-12-10-23(11-13-24)18-6-2-15(14-21)3-7-18/h2-3,6-7,16-17H,4-5,8-14,21H2,1H3,(H,25,26).
What are the key properties of 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 374.49 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19391636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).