N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide

C27H29N3O2 — CID 46521100

IUPACN-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
SMILESCc1cc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-20-19-23(21(2)30(20)25-11-7-4-8-12-25)13-14-26(31)29-17-15-24(16-18-29)28-27(32)22-9-5-3-6-10-22/h3-14,19,24H,15-18H2,1-2H3,(H,28,32)/b14-13+
InChIKeyJVTFMJJZGXDLPB-BUHFOSPRSA-N
MW427.55 g/mol
LogP4.53
Rot. Bonds5

About N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide

N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide (PubChem CID 46521100) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
PubChem CID46521100
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
SMILESCc1cc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-20-19-23(21(2)30(20)25-11-7-4-8-12-25)13-14-26(31)29-17-15-24(16-18-29)28-27(32)22-9-5-3-6-10-22/h3-14,19,24H,15-18H2,1-2H3,(H,28,32)/b14-13+
InChIKeyJVTFMJJZGXDLPB-BUHFOSPRSA-N
XLogP4.53
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
CID 18230757
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide (CID 46521100) is N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide is Cc1cc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The InChIKey is JVTFMJJZGXDLPB-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-19-23(21(2)30(20)25-11-7-4-8-12-25)13-14-26(31)29-17-15-24(16-18-29)28-27(32)22-9-5-3-6-10-22/h3-14,19,24H,15-18H2,1-2H3,(H,28,32)/b14-13+.
What are the key properties of N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 46521100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).