3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride

C18H33Cl3N4O — CID 120504393

IUPAC3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride
SMILESCCN1CCN(Cc2ccc(NC(=O)C(C)C(C)N)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O.3ClH/c1-4-21-9-11-22(12-10-21)13-16-5-7-17(8-6-16)20-18(23)14(2)15(3)19;;;/h5-8,14-15H,4,9-13,19H2,1-3H3,(H,20,23);3*1H
InChIKeyKOZIWVRRAJQQDR-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.01
Rot. Bonds6

About 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride

3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride (PubChem CID 120504393) has the molecular formula C18H33Cl3N4O and a molecular weight of 427.85 g/mol. Its IUPAC name is 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride
PubChem CID120504393
Molecular FormulaC18H33Cl3N4O
Molecular Weight427.85 g/mol
Exact Mass426.17
IUPAC Name3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride
SMILESCCN1CCN(Cc2ccc(NC(=O)C(C)C(C)N)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H30N4O.3ClH/c1-4-21-9-11-22(12-10-21)13-16-5-7-17(8-6-16)20-18(23)14(2)15(3)19;;;/h5-8,14-15H,4,9-13,19H2,1-3H3,(H,20,23);3*1H
InChIKeyKOZIWVRRAJQQDR-UHFFFAOYSA-N
XLogP3.01
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-phenoxypropanamide
CID 51942158
1-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]cyclohexane-1-carboxamide
CID 119901588
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
CID 120502947
N-[4-(aminomethyl)phenyl]-2-(4-ethylpiperazin-1-yl)propanamide
CID 16789447
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
(2S)-2-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pentanamide
CID 119832107
2-amino-3-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 81082842
N-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 63596528
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-(2-methylphenyl)acetamide
CID 55664598
(2S)-2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]pentanamide
CID 107569254
3-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methylbutanamide
CID 120503600

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride?
The IUPAC name of 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride (CID 120504393) is 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride.
What is the SMILES notation for 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride?
The canonical SMILES for 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride is CCN1CCN(Cc2ccc(NC(=O)C(C)C(C)N)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride?
The InChIKey is KOZIWVRRAJQQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.3ClH/c1-4-21-9-11-22(12-10-21)13-16-5-7-17(8-6-16)20-18(23)14(2)15(3)19;;;/h5-8,14-15H,4,9-13,19H2,1-3H3,(H,20,23);3*1H.
What are the key properties of 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride?
3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride has a molecular weight of 427.85 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbutanamide;trihydrochloride is sourced from PubChem (CID 120504393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).