(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride

C17H29Cl3N4O — CID 119902669

IUPAC(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride
SMILESC[C@@H](N)C(=O)Nc1cccc(N2CCN(CC3CC3)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C17H26N4O.3ClH/c1-13(18)17(22)19-15-3-2-4-16(11-15)21-9-7-20(8-10-21)12-14-5-6-14;;;/h2-4,11,13-14H,5-10,12,18H2,1H3,(H,19,22);3*1H/t13-;;;/m1.../s1
InChIKeyRNRZBIWVDSVNMX-BXUUEFRQSA-N
MW411.81 g/mol
LogP2.77
Rot. Bonds5

About (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride

(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride (PubChem CID 119902669) has the molecular formula C17H29Cl3N4O and a molecular weight of 411.81 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride
PubChem CID119902669
Molecular FormulaC17H29Cl3N4O
Molecular Weight411.81 g/mol
Exact Mass410.14
IUPAC Name(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride
SMILESC[C@@H](N)C(=O)Nc1cccc(N2CCN(CC3CC3)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C17H26N4O.3ClH/c1-13(18)17(22)19-15-3-2-4-16(11-15)21-9-7-20(8-10-21)12-14-5-6-14;;;/h2-4,11,13-14H,5-10,12,18H2,1H3,(H,19,22);3*1H/t13-;;;/m1.../s1
InChIKeyRNRZBIWVDSVNMX-BXUUEFRQSA-N
XLogP2.77
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]propanamide
CID 120873876
2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-N-(methylcarbamoyl)propanamide
CID 47072927
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014298
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]hexa-2,4-dienamide
CID 76869763
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]pyrrolidine-3-carboxamide
CID 119902694
2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-2-phenyl-N-propan-2-ylacetamide
CID 47487849
(2R)-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]oxolane-2-carboxamide
CID 94675789
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;trihydrochloride
CID 119902667
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
(2R)-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]piperidine-2-carboxamide
CID 119902654
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94651264
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 86836840

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride?
The IUPAC name of (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride (CID 119902669) is (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride is C[C@@H](N)C(=O)Nc1cccc(N2CCN(CC3CC3)CC2)c1.Cl.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride?
The InChIKey is RNRZBIWVDSVNMX-BXUUEFRQSA-N. The full InChI is InChI=1S/C17H26N4O.3ClH/c1-13(18)17(22)19-15-3-2-4-16(11-15)21-9-7-20(8-10-21)12-14-5-6-14;;;/h2-4,11,13-14H,5-10,12,18H2,1H3,(H,19,22);3*1H/t13-;;;/m1.../s1.
What are the key properties of (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride?
(2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride has a molecular weight of 411.81 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propanamide;trihydrochloride is sourced from PubChem (CID 119902669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).