N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide

C26H38N4O3 — CID 42678380

IUPACN-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H38N4O3/c1-19(2)17-24(31)29-15-13-28(14-16-29)23-10-9-21(27-25(32)20-7-6-8-20)18-22(23)26(33)30-11-4-3-5-12-30/h9-10,18-20H,3-8,11-17H2,1-2H3,(H,27,32)
InChIKeyBHEKEELKDCSMDF-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.75
Rot. Bonds6

About N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide

N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide (PubChem CID 42678380) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
PubChem CID42678380
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC NameN-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H38N4O3/c1-19(2)17-24(31)29-15-13-28(14-16-29)23-10-9-21(27-25(32)20-7-6-8-20)18-22(23)26(33)30-11-4-3-5-12-30/h9-10,18-20H,3-8,11-17H2,1-2H3,(H,27,32)
InChIKeyBHEKEELKDCSMDF-UHFFFAOYSA-N
XLogP3.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678524
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889
N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 93144697
3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678385
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 1064562
N-butan-2-yl-5-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 5238984
N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42672554
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide (CID 42678380) is N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)C3CCC3)cc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The InChIKey is BHEKEELKDCSMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-19(2)17-24(31)29-15-13-28(14-16-29)23-10-9-21(27-25(32)20-7-6-8-20)18-22(23)26(33)30-11-4-3-5-12-30/h9-10,18-20H,3-8,11-17H2,1-2H3,(H,27,32).
What are the key properties of N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide has a molecular weight of 454.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 42678380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).