N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide

C24H42N6O — CID 111009655

IUPACN,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C24H42N6O/c1-5-25-24(27(4)21-23(31)29(6-2)7-3)26-15-11-12-16-28-17-19-30(20-18-28)22-13-9-8-10-14-22/h8-10,13-14H,5-7,11-12,15-21H2,1-4H3,(H,25,26)
InChIKeyKXYRXYRERSOCJJ-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.35
Rot. Bonds11

About N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111009655) has the molecular formula C24H42N6O and a molecular weight of 430.64 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111009655
Molecular FormulaC24H42N6O
Molecular Weight430.64 g/mol
Exact Mass430.34
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C24H42N6O/c1-5-25-24(27(4)21-23(31)29(6-2)7-3)26-15-11-12-16-28-17-19-30(20-18-28)22-13-9-8-10-14-22/h8-10,13-14H,5-7,11-12,15-21H2,1-4H3,(H,25,26)
InChIKeyKXYRXYRERSOCJJ-UHFFFAOYSA-N
XLogP2.35
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide (CID 111009655) is N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is KXYRXYRERSOCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O/c1-5-25-24(27(4)21-23(31)29(6-2)7-3)26-15-11-12-16-28-17-19-30(20-18-28)22-13-9-8-10-14-22/h8-10,13-14H,5-7,11-12,15-21H2,1-4H3,(H,25,26).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 430.64 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111009655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).