N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide

C28H31N3O2 — CID 126509585

IUPACN-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide
SMILESC#CCN1CCN(C(=O)c2ccc(C#CCN(C(=O)CCCC)c3ccccc3)cc2)CC1
InChIInChI=1S/C28H31N3O2/c1-3-5-13-27(32)31(26-11-7-6-8-12-26)19-9-10-24-14-16-25(17-15-24)28(33)30-22-20-29(18-4-2)21-23-30/h2,6-8,11-12,14-17H,3,5,13,18-23H2,1H3
InChIKeyAKFPLJWDWJGWFP-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.65
Rot. Bonds7

About N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide

N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide (PubChem CID 126509585) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide.

Molecular Properties

Compound NameN-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide
PubChem CID126509585
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide
SMILESC#CCN1CCN(C(=O)c2ccc(C#CCN(C(=O)CCCC)c3ccccc3)cc2)CC1
InChIInChI=1S/C28H31N3O2/c1-3-5-13-27(32)31(26-11-7-6-8-12-26)19-9-10-24-14-16-25(17-15-24)28(33)30-22-20-29(18-4-2)21-23-30/h2,6-8,11-12,14-17H,3,5,13,18-23H2,1H3
InChIKeyAKFPLJWDWJGWFP-UHFFFAOYSA-N
XLogP3.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
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-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]-N-phenylpentanamide
CID 126508111
N-[3-(4-hydroxyphenyl)prop-2-ynyl]-N-phenylpentanamide
CID 126509432
(4-hex-2-ynylpiperazin-1-yl)-phenylmethanone
CID 4270706
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905926
2-[4-[3-(4-fluoro-N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
CID 134537607
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
N-butyl-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]acetamide
CID 43020080
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
N-butyl-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 27741719
N-ethyl-N-phenyloctadecanamide
CID 151424183
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide?
The IUPAC name of N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide (CID 126509585) is N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide.
What is the SMILES notation for N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide?
The canonical SMILES for N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide is C#CCN1CCN(C(=O)c2ccc(C#CCN(C(=O)CCCC)c3ccccc3)cc2)CC1.
What is the InChIKey of N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide?
The InChIKey is AKFPLJWDWJGWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-5-13-27(32)31(26-11-7-6-8-12-26)19-9-10-24-14-16-25(17-15-24)28(33)30-22-20-29(18-4-2)21-23-30/h2,6-8,11-12,14-17H,3,5,13,18-23H2,1H3.
What are the key properties of N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide?
N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide has a molecular weight of 441.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]prop-2-ynyl]pentanamide is sourced from PubChem (CID 126509585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).