N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide

C26H31N3O2 — CID 126508111

IUPACN-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide
SMILESCCCCC(=O)N(CC#Cc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C26H31N3O2/c1-3-4-12-25(30)29(24-10-6-5-7-11-24)17-8-9-22-13-15-23(16-14-22)26(31)28-20-18-27(2)19-21-28/h5-7,10-11,13-16H,3-4,12,17-21H2,1-2H3
InChIKeyBGKOPLZPTFDMAY-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.65
Rot. Bonds6

About N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide

N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide (PubChem CID 126508111) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide
PubChem CID126508111
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide
SMILESCCCCC(=O)N(CC#Cc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C26H31N3O2/c1-3-4-12-25(30)29(24-10-6-5-7-11-24)17-8-9-22-13-15-23(16-14-22)26(31)28-20-18-27(2)19-21-28/h5-7,10-11,13-16H,3-4,12,17-21H2,1-2H3
InChIKeyBGKOPLZPTFDMAY-UHFFFAOYSA-N
XLogP3.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide
CID 126509585
N-[3-(4-hydroxyphenyl)prop-2-ynyl]-N-phenylpentanamide
CID 126509432
acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
CID 172689792
(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 123516187
ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 142080294
2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
CID 134537607
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
N-ethyl-N-phenyloctadecanamide
CID 151424183
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide?
The IUPAC name of N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide (CID 126508111) is N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide.
What is the SMILES notation for N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide?
The canonical SMILES for N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide is CCCCC(=O)N(CC#Cc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide?
The InChIKey is BGKOPLZPTFDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-4-12-25(30)29(24-10-6-5-7-11-24)17-8-9-22-13-15-23(16-14-22)26(31)28-20-18-27(2)19-21-28/h5-7,10-11,13-16H,3-4,12,17-21H2,1-2H3.
What are the key properties of N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide?
N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide has a molecular weight of 417.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide is sourced from PubChem (CID 126508111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).