ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide

C33H48N4O4 — CID 178140129

IUPACethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide
SMILESCC.CNC(=O)C(CCC=O)NCc1cc(O[C@H]2CCN(C/C(C)=C/N=C(\C)c3ccccc3)C2)ccc1COC
InChIInChI=1S/C31H42N4O4.C2H6/c1-23(18-33-24(2)25-9-6-5-7-10-25)20-35-15-14-29(21-35)39-28-13-12-26(22-38-4)27(17-28)19-34-30(11-8-16-36)31(37)32-3;1-2/h5-7,9-10,12-13,16-18,29-30,34H,8,11,14-15,19-22H2,1-4H3,(H,32,37);1-2H3/b23-18+,33-24+;/t29-,30?;/m0./s1
InChIKeyRZZVOAPZMZQMGG-QHXOFQLUSA-N
MW564.77 g/mol
LogP4.91
Rot. Bonds15

About ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide

ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide (PubChem CID 178140129) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Nameethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide
PubChem CID178140129
Molecular FormulaC33H48N4O4
Molecular Weight564.77 g/mol
Exact Mass564.37
IUPAC Nameethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide
SMILESCC.CNC(=O)C(CCC=O)NCc1cc(O[C@H]2CCN(C/C(C)=C/N=C(\C)c3ccccc3)C2)ccc1COC
InChIInChI=1S/C31H42N4O4.C2H6/c1-23(18-33-24(2)25-9-6-5-7-10-25)20-35-15-14-29(21-35)39-28-13-12-26(22-38-4)27(17-28)19-34-30(11-8-16-36)31(37)32-3;1-2/h5-7,9-10,12-13,16-18,29-30,34H,8,11,14-15,19-22H2,1-4H3,(H,32,37);1-2H3/b23-18+,33-24+;/t29-,30?;/m0./s1
InChIKeyRZZVOAPZMZQMGG-QHXOFQLUSA-N
XLogP4.91
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
CID 166168444
methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate
CID 175301019
2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid
CID 167471026
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
2-(3-phenoxyazetidin-1-yl)-N-propan-2-ylacetamide
CID 91844201
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
methyl 2-[4-(4-formylphenoxy)piperidin-1-yl]acetate
CID 176886515
(4-cyclopropyloxyphenyl)-[2-(methoxymethyl)phenyl]methanol
CID 114518627
N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533707
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 95641004
N-[[2-(methoxymethyl)phenyl]methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540165
2-(1-benzylpyrrolidin-3-yl)oxy-N-ethyl-3-methoxypropan-1-amine
CID 103228667

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide (CID 178140129) is ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide is CC.CNC(=O)C(CCC=O)NCc1cc(O[C@H]2CCN(C/C(C)=C/N=C(\C)c3ccccc3)C2)ccc1COC.
What is the InChIKey of ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is RZZVOAPZMZQMGG-QHXOFQLUSA-N. The full InChI is InChI=1S/C31H42N4O4.C2H6/c1-23(18-33-24(2)25-9-6-5-7-10-25)20-35-15-14-29(21-35)39-28-13-12-26(22-38-4)27(17-28)19-34-30(11-8-16-36)31(37)32-3;1-2/h5-7,9-10,12-13,16-18,29-30,34H,8,11,14-15,19-22H2,1-4H3,(H,32,37);1-2H3/b23-18+,33-24+;/t29-,30?;/m0./s1.
What are the key properties of ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide?
ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 564.77 g/mol, XLogP of 4.91, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[2-(methoxymethyl)-5-[(3S)-1-[(E)-2-methyl-3-(1-phenylethylideneamino)prop-2-enyl]pyrrolidin-3-yl]oxyphenyl]methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 178140129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).