1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal

C27H52N4O5 — CID 143104242

IUPAC1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal
SMILESCC.CC(=O)C=O.CCCCC(C)NC.CNC(=O)NC(C(=O)N1CCCC1C=O)C1CCCCC1
InChIInChI=1S/C15H25N3O3.C7H17N.C3H4O2.C2H6/c1-16-15(21)17-13(11-6-3-2-4-7-11)14(20)18-9-5-8-12(18)10-19;1-4-5-6-7(2)8-3;1-3(5)2-4;1-2/h10-13H,2-9H2,1H3,(H2,16,17,21);7-8H,4-6H2,1-3H3;2H,1H3;1-2H3
InChIKeyVAWBWNLFLOVXOX-UHFFFAOYSA-N
MW512.74 g/mol
LogP3.64
Rot. Bonds9

About 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal

1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal (PubChem CID 143104242) has the molecular formula C27H52N4O5 and a molecular weight of 512.74 g/mol. Its IUPAC name is 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal.

Molecular Properties

Compound Name1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal
PubChem CID143104242
Molecular FormulaC27H52N4O5
Molecular Weight512.74 g/mol
Exact Mass512.39
IUPAC Name1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal
SMILESCC.CC(=O)C=O.CCCCC(C)NC.CNC(=O)NC(C(=O)N1CCCC1C=O)C1CCCCC1
InChIInChI=1S/C15H25N3O3.C7H17N.C3H4O2.C2H6/c1-16-15(21)17-13(11-6-3-2-4-7-11)14(20)18-9-5-8-12(18)10-19;1-4-5-6-7(2)8-3;1-3(5)2-4;1-2/h10-13H,2-9H2,1H3,(H2,16,17,21);7-8H,4-6H2,1-3H3;2H,1H3;1-2H3
InChIKeyVAWBWNLFLOVXOX-UHFFFAOYSA-N
XLogP3.64
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143315084
1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea
CID 143104250
1-(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)-3-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]urea
CID 143360196
N-[2-(2-formylpyrrolidine-1-carbonyl)-4-methyloctyl]-N-hydroxyformamide;N-methylcyclopropanecarboxamide
CID 143403676
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
N-[1-cyclohexyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 70315088
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal?
The IUPAC name of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal (CID 143104242) is 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal.
What is the SMILES notation for 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal?
The canonical SMILES for 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal is CC.CC(=O)C=O.CCCCC(C)NC.CNC(=O)NC(C(=O)N1CCCC1C=O)C1CCCCC1.
What is the InChIKey of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal?
The InChIKey is VAWBWNLFLOVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.C7H17N.C3H4O2.C2H6/c1-16-15(21)17-13(11-6-3-2-4-7-11)14(20)18-9-5-8-12(18)10-19;1-4-5-6-7(2)8-3;1-3(5)2-4;1-2/h10-13H,2-9H2,1H3,(H2,16,17,21);7-8H,4-6H2,1-3H3;2H,1H3;1-2H3.
What are the key properties of 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal?
1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal has a molecular weight of 512.74 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-methylurea;ethane;N-methylhexan-2-amine;2-oxopropanal is sourced from PubChem (CID 143104242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).