N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C19H26N4O2 — CID 167365981

IUPACN-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILES[C-]#[N+]c1ccc(C(C)[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C19H26N4O2/c1-5-17(24)21-18(19(25)23-12-10-22(4)11-13-23)14(2)15-6-8-16(20-3)9-7-15/h6-9,14,18H,5,10-13H2,1-2,4H3,(H,21,24)/t14?,18-/m1/s1
InChIKeyVCHQLSSHSJHBAA-XPKAQORNSA-N
MW342.44 g/mol
LogP2.01
Rot. Bonds5

About N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 167365981) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID167365981
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC NameN-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILES[C-]#[N+]c1ccc(C(C)[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C19H26N4O2/c1-5-17(24)21-18(19(25)23-12-10-22(4)11-13-23)14(2)15-6-8-16(20-3)9-7-15/h6-9,14,18H,5,10-13H2,1-2,4H3,(H,21,24)/t14?,18-/m1/s1
InChIKeyVCHQLSSHSJHBAA-XPKAQORNSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024601
N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
CID 154618122
[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 154618451
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110286989
N-[(2R,3S)-3-[4-[[2-[(1S)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155035326
2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677630
N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154618324
N-[1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155056024
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
CID 155025003
4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide
CID 161472167
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 167365981) is N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is [C-]#[N+]c1ccc(C(C)[C@@H](NC(=O)CC)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is VCHQLSSHSJHBAA-XPKAQORNSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-5-17(24)21-18(19(25)23-12-10-22(4)11-13-23)14(2)15-6-8-16(20-3)9-7-15/h6-9,14,18H,5,10-13H2,1-2,4H3,(H,21,24)/t14?,18-/m1/s1.
What are the key properties of N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 342.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 167365981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).