N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide

C25H31N3O2 — CID 1054955

IUPACN-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCCCC1
InChIInChI=1S/C25H31N3O2/c1-3-19(2)26-25(30)22-18-21(13-14-23(22)28-16-8-5-9-17-28)27-24(29)15-12-20-10-6-4-7-11-20/h4,6-7,10-15,18-19H,3,5,8-9,16-17H2,1-2H3,(H,26,30)(H,27,29)/b15-12+/t19-/m0/s1
InChIKeyZTTNDWXCPQNSAC-QZEGLACASA-N
MW405.54 g/mol
LogP4.86
Rot. Bonds7

About N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide (PubChem CID 1054955) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide
PubChem CID1054955
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCCCC1
InChIInChI=1S/C25H31N3O2/c1-3-19(2)26-25(30)22-18-21(13-14-23(22)28-16-8-5-9-17-28)27-24(29)15-12-20-10-6-4-7-11-20/h4,6-7,10-15,18-19H,3,5,8-9,16-17H2,1-2H3,(H,26,30)(H,27,29)/b15-12+/t19-/m0/s1
InChIKeyZTTNDWXCPQNSAC-QZEGLACASA-N
XLogP4.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1055016
N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 1059153
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281
N-butan-2-yl-5-(cyclohexanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 4036927
N-butan-2-yl-5-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 5238984
N-[(2R)-butan-2-yl]-5-[(2-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065146
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide (CID 1054955) is N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)/C=C/c2ccccc2)ccc1N1CCCCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide?
The InChIKey is ZTTNDWXCPQNSAC-QZEGLACASA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-19(2)26-25(30)22-18-21(13-14-23(22)28-16-8-5-9-17-28)27-24(29)15-12-20-10-6-4-7-11-20/h4,6-7,10-15,18-19H,3,5,8-9,16-17H2,1-2H3,(H,26,30)(H,27,29)/b15-12+/t19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1054955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).