5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride

C22H30Cl2N4O3 — CID 120642238

IUPAC5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1.Cl.Cl
InChIInChI=1S/C22H28N4O3.2ClH/c1-16-5-6-18(23)14-20(16)22(28)24-15-17-3-2-4-19(13-17)25-21(27)7-8-26-9-11-29-12-10-26;;/h2-6,13-14H,7-12,15,23H2,1H3,(H,24,28)(H,25,27);2*1H
InChIKeyVQAGQUDQAWIWDG-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.01
Rot. Bonds7

About 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride

5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride (PubChem CID 120642238) has the molecular formula C22H30Cl2N4O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride
PubChem CID120642238
Molecular FormulaC22H30Cl2N4O3
Molecular Weight469.41 g/mol
Exact Mass468.17
IUPAC Name5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1.Cl.Cl
InChIInChI=1S/C22H28N4O3.2ClH/c1-16-5-6-18(23)14-20(16)22(28)24-15-17-3-2-4-19(13-17)25-21(27)7-8-26-9-11-29-12-10-26;;/h2-6,13-14H,7-12,15,23H2,1H3,(H,24,28)(H,25,27);2*1H
InChIKeyVQAGQUDQAWIWDG-UHFFFAOYSA-N
XLogP3.01
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]naphthalene-1-carboxamide
CID 60536022
1-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]indole-3-carboxamide
CID 55991087
2-fluoro-4-methoxy-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
CID 55888231
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-3-(propan-2-ylamino)benzamide
CID 86937453
5-amino-2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 120640346
N-[(3-aminophenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483704
1-amino-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119849215
3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
CID 55887600
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55889391
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55886714
3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55946576
N-[3-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 60536121

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride?
The IUPAC name of 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride (CID 120642238) is 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride.
What is the SMILES notation for 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride?
The canonical SMILES for 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride is Cc1ccc(N)cc1C(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1.Cl.Cl.
What is the InChIKey of 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride?
The InChIKey is VQAGQUDQAWIWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.2ClH/c1-16-5-6-18(23)14-20(16)22(28)24-15-17-3-2-4-19(13-17)25-21(27)7-8-26-9-11-29-12-10-26;;/h2-6,13-14H,7-12,15,23H2,1H3,(H,24,28)(H,25,27);2*1H.
What are the key properties of 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride?
5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride has a molecular weight of 469.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 120642238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).