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3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride

C20H32Cl2N4O3 — CID 119849221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)NCc1cccc(NC(=O)CCN2CCOCC2)c1
InChIInChI=1S/C20H30N4O3.2ClH/c25-19(6-8-24-9-11-27-12-10-24)23-18-4-1-3-16(13-18)15-22-20(26)14-17-5-2-7-21-17;;/h1,3-4,13,17,21H,2,5-12,14-15H2,(H,22,26)(H,23,25);2*1H
InChIKeyYIPOWJPICCKARO-UHFFFAOYSA-N
MW447.41 g/mol
LogP1.95
Rot. Bonds8

About 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride

3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride (PubChem CID 119849221) has the molecular formula C20H32Cl2N4O3 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride
PubChem CID119849221
Molecular FormulaC20H32Cl2N4O3
Molecular Weight447.41 g/mol
Exact Mass446.19
IUPAC Name3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)NCc1cccc(NC(=O)CCN2CCOCC2)c1
InChIInChI=1S/C20H30N4O3.2ClH/c25-19(6-8-24-9-11-27-12-10-24)23-18-4-1-3-16(13-18)15-22-20(26)14-17-5-2-7-21-17;;/h1,3-4,13,17,21H,2,5-12,14-15H2,(H,22,26)(H,23,25);2*1H
InChIKeyYIPOWJPICCKARO-UHFFFAOYSA-N
XLogP1.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride?
The IUPAC name of 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride (CID 119849221) is 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride?
The canonical SMILES for 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)NCc1cccc(NC(=O)CCN2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride?
The InChIKey is YIPOWJPICCKARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.2ClH/c25-19(6-8-24-9-11-27-12-10-24)23-18-4-1-3-16(13-18)15-22-20(26)14-17-5-2-7-21-17;;/h1,3-4,13,17,21H,2,5-12,14-15H2,(H,22,26)(H,23,25);2*1H.
What are the key properties of 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride?
3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride has a molecular weight of 447.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-N-[3-[[(2-pyrrolidin-2-ylacetyl)amino]methyl]phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 119849221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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