4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide

C28H31N5O — CID 2832016

IUPAC4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2)CC1
InChIInChI=1S/C28H31N5O/c1-3-31(4-2)28(34)33-17-15-32(16-18-33)24-11-9-23(10-12-24)30-26-13-14-29-27-20-22-8-6-5-7-21(22)19-25(26)27/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,29,30)
InChIKeyDIGCAFSNCARNNV-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.72
Rot. Bonds5

About 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide

4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 2832016) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide
PubChem CID2832016
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2)CC1
InChIInChI=1S/C28H31N5O/c1-3-31(4-2)28(34)33-17-15-32(16-18-33)24-11-9-23(10-12-24)30-26-13-14-29-27-20-22-8-6-5-7-21(22)19-25(26)27/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,29,30)
InChIKeyDIGCAFSNCARNNV-UHFFFAOYSA-N
XLogP5.72
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide (CID 2832016) is 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2)CC1.
What is the InChIKey of 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is DIGCAFSNCARNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-3-31(4-2)28(34)33-17-15-32(16-18-33)24-11-9-23(10-12-24)30-26-13-14-29-27-20-22-8-6-5-7-21(22)19-25(26)27/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide?
4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzo[g]quinolin-4-ylamino)phenyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 2832016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).