1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea

C37H50N10O4 — CID 67059655

IUPAC1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea
SMILESCCCCNC(=O)N(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1)N(CCCC)C(=O)Nc1ccc(C(=O)N2CCNCC2)cn1
InChIInChI=1S/C37H50N10O4/c1-3-5-16-39-36(50)47(33-15-13-31(27-41-33)35(49)45-24-22-43(23-25-45)28-29-10-8-7-9-11-29)46(19-6-4-2)37(51)42-32-14-12-30(26-40-32)34(48)44-20-17-38-18-21-44/h7-15,26-27,38H,3-6,16-25,28H2,1-2H3,(H,39,50)(H,40,42,51)
InChIKeyVZAVDMYCFJFJFC-UHFFFAOYSA-N
MW698.87 g/mol
LogP4.05
Rot. Bonds12

About 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea

1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea (PubChem CID 67059655) has the molecular formula C37H50N10O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea.

Molecular Properties

Compound Name1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea
PubChem CID67059655
Molecular FormulaC37H50N10O4
Molecular Weight698.87 g/mol
Exact Mass698.40
IUPAC Name1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea
SMILESCCCCNC(=O)N(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1)N(CCCC)C(=O)Nc1ccc(C(=O)N2CCNCC2)cn1
InChIInChI=1S/C37H50N10O4/c1-3-5-16-39-36(50)47(33-15-13-31(27-41-33)35(49)45-24-22-43(23-25-45)28-29-10-8-7-9-11-29)46(19-6-4-2)37(51)42-32-14-12-30(26-40-32)34(48)44-20-17-38-18-21-44/h7-15,26-27,38H,3-6,16-25,28H2,1-2H3,(H,39,50)(H,40,42,51)
InChIKeyVZAVDMYCFJFJFC-UHFFFAOYSA-N
XLogP4.05
TPSA146.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.87
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea?
The IUPAC name of 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea (CID 67059655) is 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea.
What is the SMILES notation for 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea?
The canonical SMILES for 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea is CCCCNC(=O)N(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cn1)N(CCCC)C(=O)Nc1ccc(C(=O)N2CCNCC2)cn1.
What is the InChIKey of 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea?
The InChIKey is VZAVDMYCFJFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N10O4/c1-3-5-16-39-36(50)47(33-15-13-31(27-41-33)35(49)45-24-22-43(23-25-45)28-29-10-8-7-9-11-29)46(19-6-4-2)37(51)42-32-14-12-30(26-40-32)34(48)44-20-17-38-18-21-44/h7-15,26-27,38H,3-6,16-25,28H2,1-2H3,(H,39,50)(H,40,42,51).
What are the key properties of 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea?
1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea has a molecular weight of 698.87 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-3-butyl-1-[butyl-[[5-(piperazine-1-carbonyl)-2-pyridinyl]carbamoyl]amino]urea is sourced from PubChem (CID 67059655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).