ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide

C37H56N4O2 — CID 142940687

IUPACethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide
SMILESC=O.CC.CC.CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1.CNC1CCN(CCCc2ccccc2)C1
InChIInChI=1S/C18H20N2O.C14H22N2.2C2H6.CH2O/c1-20-12-11-17(13-20)19-18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-15-14-9-11-16(12-14)10-5-8-13-6-3-2-4-7-13;3*1-2/h2-10,17H,11-13H2,1H3,(H,19,21);2-4,6-7,14-15H,5,8-12H2,1H3;2*1-2H3;1H2
InChIKeyQENBNXSGWUHZOI-UHFFFAOYSA-N
MW588.88 g/mol
LogP6.57
Rot. Bonds8

About ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide

ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide (PubChem CID 142940687) has the molecular formula C37H56N4O2 and a molecular weight of 588.88 g/mol. Its IUPAC name is ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide.

Molecular Properties

Compound Nameethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide
PubChem CID142940687
Molecular FormulaC37H56N4O2
Molecular Weight588.88 g/mol
Exact Mass588.44
IUPAC Nameethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide
SMILESC=O.CC.CC.CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1.CNC1CCN(CCCc2ccccc2)C1
InChIInChI=1S/C18H20N2O.C14H22N2.2C2H6.CH2O/c1-20-12-11-17(13-20)19-18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-15-14-9-11-16(12-14)10-5-8-13-6-3-2-4-7-13;3*1-2/h2-10,17H,11-13H2,1H3,(H,19,21);2-4,6-7,14-15H,5,8-12H2,1H3;2*1-2H3;1H2
InChIKeyQENBNXSGWUHZOI-UHFFFAOYSA-N
XLogP6.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine
CID 142940640
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
4-fluoro-N-[1-(3-phenylpropyl)piperidin-4-yl]benzamide
CID 34799426
4-phenyl-N-(1-prop-2-enylpiperidin-4-yl)benzamide
CID 75538554
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 25486979
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzamide
CID 112822743
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
CID 25460236
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 42191572

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide?
The IUPAC name of ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide (CID 142940687) is ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide.
What is the SMILES notation for ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide?
The canonical SMILES for ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide is C=O.CC.CC.CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1.CNC1CCN(CCCc2ccccc2)C1.
What is the InChIKey of ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide?
The InChIKey is QENBNXSGWUHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.C14H22N2.2C2H6.CH2O/c1-20-12-11-17(13-20)19-18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-15-14-9-11-16(12-14)10-5-8-13-6-3-2-4-7-13;3*1-2/h2-10,17H,11-13H2,1H3,(H,19,21);2-4,6-7,14-15H,5,8-12H2,1H3;2*1-2H3;1H2.
What are the key properties of ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide?
ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide has a molecular weight of 588.88 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine;N-(1-methylpyrrolidin-3-yl)-4-phenylbenzamide is sourced from PubChem (CID 142940687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).