3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide

C21H33N3O2 — CID 55599737

IUPAC3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(/C=C/C(=O)NCCC(=O)NC(C)C)c(C)n1C1CCCCC1
InChIInChI=1S/C21H33N3O2/c1-15(2)23-21(26)12-13-22-20(25)11-10-18-14-16(3)24(17(18)4)19-8-6-5-7-9-19/h10-11,14-15,19H,5-9,12-13H2,1-4H3,(H,22,25)(H,23,26)/b11-10+
InChIKeyLYWXWOYYGJQSRZ-ZHACJKMWSA-N
MW359.51 g/mol
LogP3.65
Rot. Bonds7

About 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide

3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 55599737) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
PubChem CID55599737
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(/C=C/C(=O)NCCC(=O)NC(C)C)c(C)n1C1CCCCC1
InChIInChI=1S/C21H33N3O2/c1-15(2)23-21(26)12-13-22-20(25)11-10-18-14-16(3)24(17(18)4)19-8-6-5-7-9-19/h10-11,14-15,19H,5-9,12-13H2,1-4H3,(H,22,25)(H,23,26)/b11-10+
InChIKeyLYWXWOYYGJQSRZ-ZHACJKMWSA-N
XLogP3.65
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
CID 55978028
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163414
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide
CID 55993781
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 26977476
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877958
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 51866191
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 56585866
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 76879068

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide (CID 55599737) is 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide is Cc1cc(/C=C/C(=O)NCCC(=O)NC(C)C)c(C)n1C1CCCCC1.
What is the InChIKey of 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LYWXWOYYGJQSRZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(2)23-21(26)12-13-22-20(25)11-10-18-14-16(3)24(17(18)4)19-8-6-5-7-9-19/h10-11,14-15,19H,5-9,12-13H2,1-4H3,(H,22,25)(H,23,26)/b11-10+.
What are the key properties of 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 359.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 55599737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).