(2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride

C14H31Cl3N4O — CID 119902479

IUPAC(2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride
SMILESCC(CNC(=O)[C@@H]1CCCN1)CN1CCN(C)CC1.Cl.Cl.Cl
InChIInChI=1S/C14H28N4O.3ClH/c1-12(11-18-8-6-17(2)7-9-18)10-16-14(19)13-4-3-5-15-13;;;/h12-13,15H,3-11H2,1-2H3,(H,16,19);3*1H/t12?,13-;;;/m0.../s1
InChIKeyGXJBCAQYSMGKQI-LAZKFJORSA-N
MW377.79 g/mol
LogP1.00
Rot. Bonds5

About (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride

(2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride (PubChem CID 119902479) has the molecular formula C14H31Cl3N4O and a molecular weight of 377.79 g/mol. Its IUPAC name is (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride
PubChem CID119902479
Molecular FormulaC14H31Cl3N4O
Molecular Weight377.79 g/mol
Exact Mass376.16
IUPAC Name(2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride
SMILESCC(CNC(=O)[C@@H]1CCCN1)CN1CCN(C)CC1.Cl.Cl.Cl
InChIInChI=1S/C14H28N4O.3ClH/c1-12(11-18-8-6-17(2)7-9-18)10-16-14(19)13-4-3-5-15-13;;;/h12-13,15H,3-11H2,1-2H3,(H,16,19);3*1H/t12?,13-;;;/m0.../s1
InChIKeyGXJBCAQYSMGKQI-LAZKFJORSA-N
XLogP1.00
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-3-piperidin-1-ylpropyl)pyrrolidine-2-carboxamide
CID 54906567
(2S)-N-(2-methyl-3-piperidin-1-ylpropyl)pyrrolidine-2-carboxamide
CID 61165570
N-(2-methyl-3-pyrrolidin-1-ylpropyl)piperidine-2-carboxamide;dihydrochloride
CID 119857772
(2R)-N-(2-methyl-3-piperidin-1-ylpropyl)piperidine-2-carboxamide
CID 103814027
N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1,3-thiazolidine-4-carboxamide
CID 119902496
N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 60717706
4-ethyl-N-(2-methyl-3-piperidin-1-ylpropyl)piperidine-2-carboxamide
CID 114428586
N-(2,3-dimethylbutyl)pyrrolidine-2-carboxamide
CID 64597278
4-methyl-5-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 104901378
(2S)-N-(2-piperidin-1-ylpropyl)pyrrolidine-2-carboxamide
CID 61165549
(2S)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)pyrrolidine-2-carboxamide
CID 61273549
N-(2-cyclopropylpropyl)pyrrolidine-2-carboxamide
CID 115591240

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride?
The IUPAC name of (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride (CID 119902479) is (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride.
What is the SMILES notation for (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride?
The canonical SMILES for (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride is CC(CNC(=O)[C@@H]1CCCN1)CN1CCN(C)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride?
The InChIKey is GXJBCAQYSMGKQI-LAZKFJORSA-N. The full InChI is InChI=1S/C14H28N4O.3ClH/c1-12(11-18-8-6-17(2)7-9-18)10-16-14(19)13-4-3-5-15-13;;;/h12-13,15H,3-11H2,1-2H3,(H,16,19);3*1H/t12?,13-;;;/m0.../s1.
What are the key properties of (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride?
(2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride has a molecular weight of 377.79 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 119902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).