N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride

C21H29Cl3N4O — CID 129012193

IUPACN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H26N4O.3ClH/c1-24-10-12-25(13-11-24)18-8-4-16(5-9-18)21(26)23-17-6-2-15(3-7-17)19-14-20(19)22;;;/h2-9,19-20H,10-14,22H2,1H3,(H,23,26);3*1H/t19-,20+;;;/m0.../s1
InChIKeyIMWGCHSQCRLEGY-QWDWFLGPSA-N
MW459.85 g/mol
LogP3.77
Rot. Bonds4

About N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride

N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride (PubChem CID 129012193) has the molecular formula C21H29Cl3N4O and a molecular weight of 459.85 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
PubChem CID129012193
Molecular FormulaC21H29Cl3N4O
Molecular Weight459.85 g/mol
Exact Mass458.14
IUPAC NameN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H26N4O.3ClH/c1-24-10-12-25(13-11-24)18-8-4-16(5-9-18)21(26)23-17-6-2-15(3-7-17)19-14-20(19)22;;;/h2-9,19-20H,10-14,22H2,1H3,(H,23,26);3*1H/t19-,20+;;;/m0.../s1
InChIKeyIMWGCHSQCRLEGY-QWDWFLGPSA-N
XLogP3.77
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[4-(2-amino-2-phenylcyclopropyl)phenyl]-4-(4-methylpiperazin-1-yl)benzamide;hydrochloride
CID 118483782
4-(4-methylpiperazin-1-yl)-N-[4-[(3R)-5-phenylpiperidin-3-yl]phenyl]benzamide
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N-[4-[(1S,2R)-2-amino-2-phenylcyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 90213032
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
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CID 109043983
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxopyridine-3-carboxamide
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4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
4-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53279951
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
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4-(1-methylpiperidin-4-yl)-N-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride?
The IUPAC name of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride (CID 129012193) is N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride.
What is the SMILES notation for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride?
The canonical SMILES for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride is CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride?
The InChIKey is IMWGCHSQCRLEGY-QWDWFLGPSA-N. The full InChI is InChI=1S/C21H26N4O.3ClH/c1-24-10-12-25(13-11-24)18-8-4-16(5-9-18)21(26)23-17-6-2-15(3-7-17)19-14-20(19)22;;;/h2-9,19-20H,10-14,22H2,1H3,(H,23,26);3*1H/t19-,20+;;;/m0.../s1.
What are the key properties of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride?
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride has a molecular weight of 459.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride is sourced from PubChem (CID 129012193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).