3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride

C18H30Cl2N4O2 — CID 119872888

IUPAC3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
SMILESCC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)C(C)(C)N.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-13(20-17(24)18(2,3)19)11-16(23)21-14-7-6-8-15(12-14)22-9-4-5-10-22;;/h6-8,12-13H,4-5,9-11,19H2,1-3H3,(H,20,24)(H,21,23);2*1H
InChIKeyCJIGRJWQBVMBTN-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.70
Rot. Bonds6

About 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride

3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride (PubChem CID 119872888) has the molecular formula C18H30Cl2N4O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride.

Molecular Properties

Compound Name3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
PubChem CID119872888
Molecular FormulaC18H30Cl2N4O2
Molecular Weight405.37 g/mol
Exact Mass404.17
IUPAC Name3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
SMILESCC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)C(C)(C)N.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-13(20-17(24)18(2,3)19)11-16(23)21-14-7-6-8-15(12-14)22-9-4-5-10-22;;/h6-8,12-13H,4-5,9-11,19H2,1-3H3,(H,20,24)(H,21,23);2*1H
InChIKeyCJIGRJWQBVMBTN-UHFFFAOYSA-N
XLogP2.70
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119872902
5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
CID 120645944
(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide
CID 120799612
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
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751
3-[(2-methylphenyl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107329
4-methoxy-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]piperidine-4-carboxamide
CID 119872921
6-[[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]amino]pyridine-2-carboxylic acid
CID 122054475
3-[(6-cyano-2-pyridinyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 133416740
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide
CID 51133364
2-amino-N-[3-(azepan-1-yl)phenyl]acetamide
CID 119892163

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride?
The IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride (CID 119872888) is 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride.
What is the SMILES notation for 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride?
The canonical SMILES for 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride is CC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)C(C)(C)N.Cl.Cl.
What is the InChIKey of 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride?
The InChIKey is CJIGRJWQBVMBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.2ClH/c1-13(20-17(24)18(2,3)19)11-16(23)21-14-7-6-8-15(12-14)22-9-4-5-10-22;;/h6-8,12-13H,4-5,9-11,19H2,1-3H3,(H,20,24)(H,21,23);2*1H.
What are the key properties of 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride?
3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride has a molecular weight of 405.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride is sourced from PubChem (CID 119872888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).