ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate

C24H33N3O3 — CID 45210431

IUPACethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCN(CCCc3ccccc3)C2)c1C
InChIInChI=1S/C24H33N3O3/c1-4-30-24(29)22-17(2)21(18(3)25-22)23(28)26-20-13-9-15-27(16-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,20,25H,4,8-9,12-16H2,1-3H3,(H,26,28)
InChIKeyQFCKPRYZSNQQJG-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.64
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 45210431) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID45210431
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nameethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCN(CCCc3ccccc3)C2)c1C
InChIInChI=1S/C24H33N3O3/c1-4-30-24(29)22-17(2)21(18(3)25-22)23(28)26-20-13-9-15-27(16-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,20,25H,4,8-9,12-16H2,1-3H3,(H,26,28)
InChIKeyQFCKPRYZSNQQJG-UHFFFAOYSA-N
XLogP3.64
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 25486979
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
2,4-dioxo-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrimidine-5-carboxamide
CID 95722570
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043466
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40811412
4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
CID 56722277
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 136917886
4-oxo-4-phenyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
CID 56702621
2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 42191572
N-[1-(3-phenylpropyl)piperidin-3-yl]-3-pyrazol-1-ylpropanamide
CID 45198986

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 45210431) is ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCN(CCCc3ccccc3)C2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QFCKPRYZSNQQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-4-30-24(29)22-17(2)21(18(3)25-22)23(28)26-20-13-9-15-27(16-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,20,25H,4,8-9,12-16H2,1-3H3,(H,26,28).
What are the key properties of ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 45210431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).