methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate

C29H32N4O4 — CID 58258510

IUPACmethyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(NC(=O)CCCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H32N4O4/c1-37-28(35)25-11-5-6-12-26(25)31-29(36)33-20-18-32(19-21-33)24-16-14-23(15-17-24)30-27(34)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,14-17H,7,10,13,18-21H2,1H3,(H,30,34)(H,31,36)
InChIKeyWCFBGHHPDZDLBL-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.79
Rot. Bonds8

About methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 58258510) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID58258510
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Namemethyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(NC(=O)CCCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H32N4O4/c1-37-28(35)25-11-5-6-12-26(25)31-29(36)33-20-18-32(19-21-33)24-16-14-23(15-17-24)30-27(34)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,14-17H,7,10,13,18-21H2,1H3,(H,30,34)(H,31,36)
InChIKeyWCFBGHHPDZDLBL-UHFFFAOYSA-N
XLogP4.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
N-(4-methoxy-2-nitrophenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258311
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041344
N-[4-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 58258535
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
4-(4-acetamidophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110204
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate (CID 58258510) is methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(c2ccc(NC(=O)CCCc3ccccc3)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is WCFBGHHPDZDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-37-28(35)25-11-5-6-12-26(25)31-29(36)33-20-18-32(19-21-33)24-16-14-23(15-17-24)30-27(34)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,14-17H,7,10,13,18-21H2,1H3,(H,30,34)(H,31,36).
What are the key properties of methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 500.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 58258510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).