(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride

C18H32Cl4N4O — CID 119903725

IUPAC(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H29ClN4O.3ClH/c1-18(2,3)16(20)17(24)21-7-8-22-9-11-23(12-10-22)15-6-4-5-14(19)13-15;;;/h4-6,13,16H,7-12,20H2,1-3H3,(H,21,24);3*1H/t16-;;;/m1.../s1
InChIKeyRDAVSEGWDWIIAN-UFRNLTNDSA-N
MW462.29 g/mol
LogP3.22
Rot. Bonds5

About (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride

(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride (PubChem CID 119903725) has the molecular formula C18H32Cl4N4O and a molecular weight of 462.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
PubChem CID119903725
Molecular FormulaC18H32Cl4N4O
Molecular Weight462.29 g/mol
Exact Mass460.13
IUPAC Name(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H29ClN4O.3ClH/c1-18(2,3)16(20)17(24)21-7-8-22-9-11-23(12-10-22)15-6-4-5-14(19)13-15;;;/h4-6,13,16H,7-12,20H2,1-3H3,(H,21,24);3*1H/t16-;;;/m1.../s1
InChIKeyRDAVSEGWDWIIAN-UFRNLTNDSA-N
XLogP3.22
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride 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

(2S)-2-amino-3,3-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 119902156
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
CID 119902983
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(5-methyl-1H-imidazol-2-yl)propanamide
CID 91420366
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide
CID 65247125
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965356
(2S,5R)-5-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]oxolane-2-carboxamide
CID 120801708
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride (CID 119903725) is (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride is CC(C)(C)[C@H](N)C(=O)NCCN1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride?
The InChIKey is RDAVSEGWDWIIAN-UFRNLTNDSA-N. The full InChI is InChI=1S/C18H29ClN4O.3ClH/c1-18(2,3)16(20)17(24)21-7-8-22-9-11-23(12-10-22)15-6-4-5-14(19)13-15;;;/h4-6,13,16H,7-12,20H2,1-3H3,(H,21,24);3*1H/t16-;;;/m1.../s1.
What are the key properties of (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride?
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride has a molecular weight of 462.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride is sourced from PubChem (CID 119903725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).