4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane

C30H41N5O — CID 142139006

IUPAC4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane
SMILESCC.CCC(C)c1ccccc1N1CCN(C(=O)N/C(N)=N/C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C28H35N5O.C2H6/c1-4-20(2)23-12-7-8-15-26(23)32-16-18-33(19-17-32)28(34)31-27(29)30-21(3)24-14-9-11-22-10-5-6-13-25(22)24;1-2/h5-15,20-21H,4,16-19H2,1-3H3,(H3,29,30,31,34);1-2H3
InChIKeyXKGNMPBZSCTVKS-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.29
Rot. Bonds5

About 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane

4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane (PubChem CID 142139006) has the molecular formula C30H41N5O and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane.

Molecular Properties

Compound Name4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane
PubChem CID142139006
Molecular FormulaC30H41N5O
Molecular Weight487.69 g/mol
Exact Mass487.33
IUPAC Name4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane
SMILESCC.CCC(C)c1ccccc1N1CCN(C(=O)N/C(N)=N/C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C28H35N5O.C2H6/c1-4-20(2)23-12-7-8-15-26(23)32-16-18-33(19-17-32)28(34)31-27(29)30-21(3)24-14-9-11-22-10-5-6-13-25(22)24;1-2/h5-15,20-21H,4,16-19H2,1-3H3,(H3,29,30,31,34);1-2H3
InChIKeyXKGNMPBZSCTVKS-UHFFFAOYSA-N
XLogP6.29
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane?
The IUPAC name of 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane (CID 142139006) is 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane.
What is the SMILES notation for 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane?
The canonical SMILES for 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane is CC.CCC(C)c1ccccc1N1CCN(C(=O)N/C(N)=N/C(C)c2cccc3ccccc23)CC1.
What is the InChIKey of 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane?
The InChIKey is XKGNMPBZSCTVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O.C2H6/c1-4-20(2)23-12-7-8-15-26(23)32-16-18-33(19-17-32)28(34)31-27(29)30-21(3)24-14-9-11-22-10-5-6-13-25(22)24;1-2/h5-15,20-21H,4,16-19H2,1-3H3,(H3,29,30,31,34);1-2H3.
What are the key properties of 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane?
4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane has a molecular weight of 487.69 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-ylphenyl)-N-[N'-(1-naphthalen-1-ylethyl)carbamimidoyl]piperazine-1-carboxamide;ethane is sourced from PubChem (CID 142139006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).