5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride

C22H30Cl2N4O2 — CID 120645944

IUPAC5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C22H28N4O2.2ClH/c1-15-8-9-17(23)13-20(15)22(28)24-16(2)12-21(27)25-18-6-5-7-19(14-18)26-10-3-4-11-26;;/h5-9,13-14,16H,3-4,10-12,23H2,1-2H3,(H,24,28)(H,25,27);2*1H
InChIKeyFUHPNJCUJGVNPK-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.17
Rot. Bonds6

About 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride

5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride (PubChem CID 120645944) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
PubChem CID120645944
Molecular FormulaC22H30Cl2N4O2
Molecular Weight453.41 g/mol
Exact Mass452.17
IUPAC Name5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C22H28N4O2.2ClH/c1-15-8-9-17(23)13-20(15)22(28)24-16(2)12-21(27)25-18-6-5-7-19(14-18)26-10-3-4-11-26;;/h5-9,13-14,16H,3-4,10-12,23H2,1-2H3,(H,24,28)(H,25,27);2*1H
InChIKeyFUHPNJCUJGVNPK-UHFFFAOYSA-N
XLogP4.17
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
CID 119872888
1-amino-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119872902
3-[(2-methylphenyl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107329
3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide
CID 155946730
(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide
CID 120799612
5-amino-2-methyl-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide;hydrochloride
CID 120622525
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide
CID 51133364
5-amino-2-methyl-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 120622526
6-[[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]amino]pyridine-2-carboxylic acid
CID 122054475
3-[(5-methylthiophen-2-yl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107315
3-(pyridin-4-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107312
2-[[2-(4-aminophenyl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 119872791

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride?
The IUPAC name of 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride (CID 120645944) is 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride.
What is the SMILES notation for 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride?
The canonical SMILES for 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride is Cc1ccc(N)cc1C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl.
What is the InChIKey of 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride?
The InChIKey is FUHPNJCUJGVNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.2ClH/c1-15-8-9-17(23)13-20(15)22(28)24-16(2)12-21(27)25-18-6-5-7-19(14-18)26-10-3-4-11-26;;/h5-9,13-14,16H,3-4,10-12,23H2,1-2H3,(H,24,28)(H,25,27);2*1H.
What are the key properties of 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride?
5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride has a molecular weight of 453.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 120645944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).