propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

C22H36Cl2N4O3 — CID 19391271

IUPACpropan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
SMILESCC(C)OC(=O)C1CCC(NC(=O)N2CCN(c3ccc(CN)cc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C22H34N4O3.2ClH/c1-16(2)29-21(27)18-5-7-19(8-6-18)24-22(28)26-13-11-25(12-14-26)20-9-3-17(15-23)4-10-20;;/h3-4,9-10,16,18-19H,5-8,11-15,23H2,1-2H3,(H,24,28);2*1H
InChIKeyIRRPKUSDQAGONU-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.33
Rot. Bonds5

About propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (PubChem CID 19391271) has the molecular formula C22H36Cl2N4O3 and a molecular weight of 475.46 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
PubChem CID19391271
Molecular FormulaC22H36Cl2N4O3
Molecular Weight475.46 g/mol
Exact Mass474.22
IUPAC Namepropan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
SMILESCC(C)OC(=O)C1CCC(NC(=O)N2CCN(c3ccc(CN)cc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C22H34N4O3.2ClH/c1-16(2)29-21(27)18-5-7-19(8-6-18)24-22(28)26-13-11-25(12-14-26)20-9-3-17(15-23)4-10-20;;/h3-4,9-10,16,18-19H,5-8,11-15,23H2,1-2H3,(H,24,28);2*1H
InChIKeyIRRPKUSDQAGONU-UHFFFAOYSA-N
XLogP3.33
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The IUPAC name of propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (CID 19391271) is propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.
What is the SMILES notation for propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The canonical SMILES for propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is CC(C)OC(=O)C1CCC(NC(=O)N2CCN(c3ccc(CN)cc3)CC2)CC1.Cl.Cl.
What is the InChIKey of propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The InChIKey is IRRPKUSDQAGONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.2ClH/c1-16(2)29-21(27)18-5-7-19(8-6-18)24-22(28)26-13-11-25(12-14-26)20-9-3-17(15-23)4-10-20;;/h3-4,9-10,16,18-19H,5-8,11-15,23H2,1-2H3,(H,24,28);2*1H.
What are the key properties of propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 475.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 19391271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).